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ABG-IMRHT and Ames-2000K IR line lists for N2O as reported in "Accurate N2O IR Line Lists with Consistent Empirical Line Positions: ABG-IMRHT and Ames-2000K"
<p><strong>[2025-06-17, v2.0</strong>, updated from v1.1 (<a href="https://doi.org/10.5281/zenodo.14834513">10.5281/zenodo.14834513</a>)]<br>(1). This upgraded version is recommended for analysis involving B1b or ABG(-IMRHT) related line lists, or E' > 10,000 cm<sup>-1</sup>. <br>(2). Energy level lists computed on the B1b PES and related 296K ABG-IMRHT line intensity and line lists, and B1b-based 1000-3000K line list files have been updated, along with n2olist.f90.v1.4. <br>(3). The full 296 K IR line lists of <strong>all 12 stable isotopologues</strong> are provided in "n2o.296K.ABG-IMRHT.20250602.with.broadening.dat.v5corrected.100pct-abundance.xz", in which the line intensities assume 100% abundance for every isotopologue.<br>(4). Please note that the B1b PES-based energy levels in "empirical.corrections.for.ABG-IMRHT.zip" are still valid, but the B1b PES based energy levels are not updated in the files inside that .zip. </p> <p>[<strong>Link to <a href="https://www.sciencedirect.com/science/article/pii/S0022407325001645">the N2O paper</a> </strong>published at JQSRT (2025) 343, 109502, part of VSI:HITRAN2024, doi:<a href="https://doi.org/10.1016/j.jqsrt.2025.109502">10.1016/j.jqsrt.2025.109502</a>]</p> <p>[Updated from v1.0 (<a href="https://doi.org/10.5281/zenodo.14174307">10.5281/zenodo.14174307</a>). The J=151-210 transitions of <sup>14</sup>N<sub>2</sub><sup>16</sup>O were missing from v1.0 files ]</p> <p><strong>1. Second generation of Ames-296K IR line list for "natural" Nitrous Oxide (N<sub>2</sub>O), denoted ABG-IMRHT</strong>, which was computed from Ames-B1b PES refinement (using Benjamin Schröder's ab initio PES Comp I, doi:10.1515/zpch-2015-0622) and 2023 dmsG-10K accurately fitted from CCSD(T)/aug-cc-pV(T,Q,5)Z dipoles. In this major upgrade to Ames-296K N<sub>2</sub>O line list (10.1080/00268976.2023.2232892 and 10.5281/zenodo.7888194), rovibrational energy levels computed from NOSL-296 EH model were adopted to match and replace ~100,000 <sup>14</sup>N<sub>2</sub><sup>16</sup>O levels. More consistent empirical corrections are determined for multiple isotopologues from comparison with RITZ (IAO), MARVEL (ExoMol), HITRAN, and JPL datasets. The ABG-IMRHT line list provides the most reliable and consistent IR intensity predictions and accurate line positions in the range of 0 - 10,000 cm<sup>-1</sup>. All 12 stable isotopologues are included. </p> <p><strong>2. Ames-2000K</strong> IR line list provides complete, reliable and consistent IR predictions in the 0 - 15,000 cm<sup>-1</sup> range. It includes transitions of 12 isotopologues. Their intensities are scaled by corresponding terrestrial "natural" abundances. Ames-2000K is a composite list, including 4 component lists, to achieve better accuracy and reliability needs at both shorter and longer wavelengths: </p> <ul> <li>#1. a hot line list of <sup>14</sup>N<sub>2</sub><sup>16</sup>O, computed on Ames-1 PES and 2023 dmsG-wgt2d, J'<210, E'<25,000 cm<sup>-1</sup>, T=1000 / 1500 / 2000 / 3000 K. It occupies 24 GB in compressed .xz format. </li> <li>#2. 1000 K line lists of #2-#12 minor isotopologues, computed on Ames-1 PES and DMS, J'<150, E'<0.125 au - zpe (iso 2-6) or 0.08 -0.10 au - zpe (iso 7-12), S<sub>1000K </sub>> 10<sup>-34</sup> cm/molecule, size-reduction with 99.9% intensity conservation in cm<sup>-1</sup> bins. </li> <li>#3. a hot line list of <sup>14</sup>N<sub>2</sub><sup>16</sup>O, computed on Ames-B1b PES and 2023 dmsG-10Kcm<sup>-1</sup>, J'<150, E'<16,000 cm<sup>-1</sup>, T=1000 / 1500 / 2000 / 3000 K.</li> <li>#4. ABG-IMRHT IR line list at 296 K, J'<150, E'<16,000 cm<sup>-1</sup>, with best empirical line positions and highly consistent intensity predictions up to 10,000 cm<sup>-1</sup>. Coverage beyond 10,000 cm<sup>-1 </sup>is limited to strong lines.</li> </ul> <p><strong>3. List of files:</strong> (decompress .xz files first, "xz -dkf -T0 file.xz")</p> <ul> <li>IAO_N2O_levels.tar.xz: rovibrational energy levels of 6 N<sub>2</sub>O isotopologues, as computed using global Effective Hamiltonian (EH) models developed by Dr. Sergey Tashkun from IAO (Institute of Atmospheric Optics, Tomsk, Russia, <a href="https://www.iao.ru/">https://www.iao.ru/</a>). <br><br></li> <li>N2O.Ames-B1b.PES.and.Ames-2023.DMS.zip: Ames-B1b PES subroutine & coefficient file, see the note in n2opes2.f90; Ames 2023 dmsG subroutine and coefficients for fits up to 10K/12K/15K/17K/20K/25K cm<sup>-1</sup>, along with fitting residuals and compared to Ames-1 style (dmsC) coeffs and residuals. The geometry set has ~80 points in each 100 cm<sup>-1</sup>. <br><br></li> <li>n2olist.f90.v1.4: the main Fortran program for Ames-2000K generation, customizable, see the note at its beginning. <br>[ default Ames-2000K = Ames-1 (12 iso) + [B1b (446) + ABG-IMRHT (12 iso)] if (E'<15,000 cm-1 & J<=150) ]<br><br></li> <li>empirical.corrections.for.ABG-IMRHT.zip: subroutine and paired/corrected energy level lists used in the empirical correction of energy levels computed on B1b PES [<em>this file is not updated from v1.1 to v2.0</em>]<br><br></li> <li>n2o.partition.1-4000K.iso.1-12.scaled: partition sum for 12 isotopologues, input file required by n2olist.f90, excluding g_n<br>n2o.partition.1-4000K.iso.1-12.scaled.with.degeneracy.txt: same as above, g_n included, see the note inside<br><br></li> <li>list.of.n2o.xz.files : list of .xz files to read/regenerate from, under subdir "xz", input file required by n2olist.f90<br>ames.n2o.xx000-yy000.cm-1.xz: compressed data files for Ames-2000K (line list component #1+#2)<br><br></li> <li>n2o.iso1-12.levels.Ames-1.dat.xz: energy levels of 12 N<sub>2</sub>O isotopologues on Ames-1 PES, input file required by n2olist.f90<br><br></li> <li>n2o.446.B1b-PES.levels.xz: energy levels of <sup>14</sup>N<sub>2</sub><sup>16</sup>O computed on Ames-B1b PES, input file to n2olist.f90<br><br></li> <li>n2o.446.B1b-dmsG10K.1000K-3000K.Eup16K.0-10Kcm-1.compressed.xz: data file for <sup>14</sup>N<sub>2</sub><sup>16</sup>O hot list on Ames-B1b and dms 2023-G10K (component #3), input file required by n2olist.f90<br>n2o.446.B1b-dmsG10K.1000K-3000K.Eup16K.0-10Kcm-1.dat.xz: independent line list (component #3)<br><br></li> <li>n2o.iso1-12.levels.ABG-IMRHT.dat.xz: energy levels in ABG-IMRHT list, with empirical corrections included, input file required by n2olist.f90</li> <li>n2o.296K.ABG-IMRHT.20250602.dat.v5.corrected.xz: Latest Ames-296K line list with empirical energy level corrections (component #4), input file for n2olist.f90<br>n2o.296K.ABG-IMRHT.20250602.with.broadening.dat.v5.corrected.xz: same as above, in HITRAN format, including line-broadening parameters<br><br></li> <li>n2o.296K.ABG-IMRHT.20250602.dat.v5corrected.100pct-abundance.xz: Latest Ames-296K line list with empirical energy level corrections, including the full set of IR transitions for <strong>12 stable isotopologues, assuming 100% abundannce </strong>for every isotopologue, and 1E-31 cm/molecule intensity cut-off at 296 K.</li> <li>n2o.296K.ABG-IMRHT.20250602.with.broadening.dat.v5corrected.100pct-abundance.xz: same as above, in HITRAN format, including line-broadening parameters<br><br></li> <li>ames.n2o.intensity.xz: line count and intensity sum (original, selected, iso #1 and iso #2-12) in each 0.01 cm<sup>-1</sup> bins at 296 K, 1000 K, 1500 K, 2000 K, and 3000 K, for reference and statistics, optional input file to n2olist.f90<br><br></li> <li>ames.n2o.sint.reductions.xz: A check-point file during Ames-2000K file generation, for reference only. including # of lines (total & selected), intensity sum (total, iso #1, iso #2-12), and intensity retention ratio in each 0.01 cm<sup>-1</sup> bins for total, iso #1, and iso #2-12.<br><br></li> </ul> <p><strong>4. List of 12 isotopologues</strong>, abundances adopted, and number of lines in ABG-IMRHT and Ames-2000K line list, <br>[updated 2025-06-17 v2.0: the #lines in ABG-IMRHT are updated to S(296K) cut-off at 1E-31 cm/molecule, instead of 5E-31]</p> <table> <tbody> <tr> <td>#</td> <td>ISO</td> <td>abundance</td> <td># lines in ABG-IMRHT</td> <td># lines in Ames-2000K</td> </tr> <tr> <td>1</td> <td>446</td> <td>0.990333</td> <td>1388017</td> <td>3014643103</td> </tr> <tr> <td>2</td> <td>456</td> <td>3.64093E-3</td> <td>375541</td> <td>97932924</td> </tr> <tr> <td>3</td> <td>546</td> <td>3.64093E-3</td> <td>411353</td> <td>118432059</td> </tr> <tr> <td>4</td> <td>448</td> <td>1.98582E-3</td> <td>377552</td> <td>88169721</td> </tr> <tr> <td>5</td> <td>447</td> <td>3.69280E-4</td> <td>238921</td> <td>40212389</td> </tr> <tr> <td>6</td> <td>556</td> <td>1.33858E-5</td> <td>93933</td> <td>7534736</td> </tr> <tr> <td>7</td> <td>548</td> <td>7.30080E-6</td> <td>93674</td> <td>5583963</td> </tr> <tr> <td>8</td> <td>458</td> <td>7.30080E-6</td> <td>86446</td> <td>4995485</td> </tr> <tr> <td>9</td> <td>547</td> <td>1.35765E-6</td> <td>55360</td> <td>2588347</td> </tr> <tr> <td>10</td> <td>457</td> <td>1.35765E-6</td> <td>50754</td> <td>2275332</td> </tr> <tr> <td>11</td> <td>558</td> <td>2.68412E-8</td> <td>15814</td> <td>500190</td> </tr> <tr> <td>12</td> <td>557</td> <td>4.99134E-9</td> <td>8537</td> <td>274623</td> </tr> <tr> <td> </td> <td>Total</td> <td>1.00000069</td> <td>3195902</td> <td>3383142872</td> </tr> </tbody> </table> <p>5. This project is funded by NASA Grant 18-APRA18-0013 through NASA/SETI Institute Co-operative Agreement 80NSSC20K1358. Resources supporting this work were provided by the NASA High-End Computing (HEC) Program through the NASA Advanced Supercomputing (NAS) Division at Ames Research Center.</p>
The data for "Accurate Infrared Line Lists for 20 Isotopologues of Carbon Disulfide (CS2) at Room Temperature"
<p>[<strong>Updates on 2025-03-02</strong>: energy levels and line lists of CS2 323 and 333 isotopologues are corrected; energy levels of 224, 223, and 232 isotopologues are extended to 0.1 au (ZPE included); partition function (Q) of first 4 isotopologues by direct summation up to 4000 K; number of 323 and 333 iso lines in natural line list are updated; natural line lists are updated]</p> <p>The paper was published online at <a href="https://iopscience.iop.org/article/10.3847/1538-4365/ad3809">ApJS</a> with open access to public, DOI: 10.3847/1538-4365/ad3809</p> <p>First-generation data product and IR line lists for Carbon Disulfide (CS2), including an isotopologue-independent <em>ab initio</em> PES of Carbon Disulfide refined with selected HITRAN energy levels below 7000 cm-1, an <em>ab initio </em>DMS fitted with CCSD(T)/aug-cc-pV(T/Q/5+d)Z dipoles computed up to 20,000 cm-1 above potential minimum and extrapolated to one-electron basis set limit, room temperature IR line lists for 20 individual isotopologues of 12/13C and 32/33/34/36S, denoted Ames-296K, and a "natural" CS2 list with intensities scaled by their terrestrial abundances. This project is funded by NASA Grant 18-2XRP18_2-0046 through NASA/SETI Institute Co-operative Agreement 80NSSC19M0121. See https://huang.seti.org/CS2/cs2.html for data format and abundance information. Resources supporting this work were provided by the NASA High-End Computing (HEC) Program through the NASA Advanced Supercomputing (NAS) Division at Ames Research Center. The line profile parameters and room temperature simulations are supported through 80NSSC20K1596.</p> <p><strong>List of Files</strong>, supplement to article " Accurate IR Line Lists for CS2 and Isotopologues at Room Temperature"</p> <ol> <li>Ames-1.PES.zip: Ames-0 and Ames-1 PES subroutine & coefficient files;<br>PES.refinement.files.zip: PES refinement related files including reference energy level list and refinement output.</li> <li><em>J</em>=0-200 energy level lists of 12C32S2 and 19 minor isotopologues, computed on the Ames-1 PES. The .zip file contains 20 compressed .tgz (or .xz) files, and partition function of 222, 224, 223, and 232 isotopologues.</li> <li>Ames-1.DMS.zip: Ames-1 DMS subroutine & coefficient files, and <em>ab initio</em> data;</li> <li>cs2.xxx.Ames-1.296K.1E-31.dat.tgz (or .xz) : 20 files, "xxx" is the S-C-S isotope mass unit number. These are the Ames-296K IR line lists for 12C32S2 and 19 minor isotopologues, each with 100% abundance. Computed using Ames-1 DMS and rovibrational wavefunctions for those energy levels acquired on Ames-1 PES;</li> <li>cs2.20iso.Ames.natural.296K.1E-31.10Kcm-1.dat.updated.tgz: A "natural" Ames-296K IR line list for CS2, including 10,018,977 transitions from all 20 isotopologues with their 296K intensities scaled by terrestrial abundances, covering the range of 0 - 10,000 cm-1. Computed on the Ames-1 PES and DMS.</li> <li>cs2.222.A+I.296K.ames+heff.natural.tgz: A(mes)+I(AO).296K line list for the main isotopologue 222, with terrestrial abundance. Ames-296K intensity prediction is combined with the more accurate energy levels (and line positions) from Effective Hamiltonian model.</li> <li>cs2.iso2-20.Ames-1.natural.1E-31.dat.iso2-4_use_HITRAN2020_purified.v5.xz: the Ames "natural" line list for minor isotopologues #2 - #20, in which the energy levels of 224, 223 and 232 are replaced with reliable values in HITRAN2020. Therefore, the final composite line list = 6) + 7)</li> <li>Heff.and.HITRAN.energy.level.matches.and.line.list.update.zip: the short FORTRAN programs for energy level matches between Ames-1 PES levels and Heff model levels, and the subroutines to use Heff and HITRAN energy levels and line positions. Lists of matched Ames vs HITRAN/H_eff levels are also included.</li> <li>ORIGIN project file for related analysis and figures. Use Origin Viewer to open on PC and MAC, <a href="https://www.originlab.com/viewer/dl.aspx">https://www.originlab.com/viewer/dl.aspx</a></li> <li>a Python program to generate line-broadening parameters for rovibrational CS2 molecule</li> <li>CS2 cross-section data of PNNL, HITRAN and Ames line lists. </li> </ol> <p><strong> # Iso #Lines #in"natural" abundance </strong><br> 1 222 1,903,882 1,856,648 0.892811 <br> 2 224 3,983,009 2,159,579 0.0792103 <br> 3 223 3,745,299 1,328,631 0.0140944 <br> 4 232 1,925,377 658,645 0.100306 <br> 5 424 1,940,490 439,254 1.207E-3 <br> 6 234 4,211,645 698,654 8.151E-4 <br> 7 324 3,671,708 589,323 6.510E-4 <br> 8 226 4,155,423 558,540 3.566E-4 <br> 9 233 3,918,753 410,542 1.439E-4 <br>10 323 1,937,950 290,799 5.142E-5 <br>11 434 2,080,912 138,209 1.692E-5 <br>12 426 3,852,415 223,268 1.976E-5 <br>13 334 4,062,765 172,858 6.773E-6 <br>14 236 4,742,198 158,941 4.630E-6 <br>15 326 4,113,292 137,128 3.075E-6 <br>16 333 1,988,991 80,862 6.803E-7 <br>17 436 4,434,008 58,478 1.361E-7 <br>18 626 1,986,823 21,692 3.572E-8 <br>19 336 4,613,173 32,681 3.528E-8 <br>20 636 2,194,332 4,245 4.28E-10 </p> <p><strong>Line List Data Format: </strong>(CS2 is the 53rd molecule in HITRAN, we use iso# from table below, e.g., 1 - 222; 2 - 224; ...; 10 - 323; ....; 20 - 636)</p> <ol> <li>in the original line list files: cs2.xxx.Ames-1.296K.1E-31.dat<br>iso wavenumber S(Ames) A21(Ames) E"(cm-1) <em>v1v2l2v3' v1v2l2v3" JPS' #root' JPS" #root" J' J" e/f</em>_symmetry<br> 2 6.165375 1.492856E-30 4.851961E-12 876.91172 0 2 2 0 0 2 2 0 29 1 2 4 28 2 2 4 29 28 e e</li> <li>in cs2.iso2-20.Ames-1.natural.1E-31.dat.iso2-4_use_HITRAN2020_purified.v5, original Ames-1 line position and the difference = Heff - Ames are appended to the end of each line of iso #2 (224), iso #3 (223), and iso #4 (232). </li> <li>in cs2.222.AI-296K.ames+heff.natural.dat.v2, two integers are added to each line to keep the record for the number of cycles after which a match (or no match) was made for upper and lower levels, "0-41" for "matched", '99' for "not matched", "-1" for out of range, i.e. > 9000 cm-1. The differences between the original Ames and corrected/replaced transition wavenumber, E', and E" are also appended at the end. The relation is wv/E'/E" (Heff) + diff = wv/E'/E" (Ames). For example, in the transition below, E''(Ames) = 3445.4018+0.7865 = 3446.1883 cm-1. <br><em> 1 36.666580 1.538246E-31 2.306988E-07 3445.40177 0 4 2 1 1 6 2 0 57 1 2 31 58 2 2 34 57 58 e e 3 3 -0.7207 0.0658 0.7865</em></li> </ol> <p> </p>
Potential energy surfaces and rovibrational line lists for beryllium dihydride
<p>Molpro restart files of the potential energy and property surfaces for water and beryllium dihydride and its deuterated isotopologue. Rovibrational line lists containing infrared and Raman intensities as reported in "Efficient and Automated Quantum Chemical Calculation of Rovibrational Nonresonant Raman Spectra" ( <a href="https://doi.org/10.1063/5.0087359">https://doi.org/10.1063/5.0087359 )</a></p>
Text-fig. 5. Mastixiopsis nyssoides KIRCHH. a, b, g–n: Organic preservation. a, b: Lignitic, unpermineralized, early Eocene Dorset Pipe clays at Arne, V. 40762. a: Ventral view (original illustration from pl. 18, fig. 1 of Chandler 1962). b: Transverse fracture, somewhat distorted by compression. c–f: Pyrite permineralization. c: Ventral view, V. 22963(1) from Sheppey, originally listed as Mastixia cantiensis. d: Lateral view, V. 22969 from Sheppey (identified as Mastixia grandis by Reid and Chandler 1933: pl. 25, fig. 8). e: Equatorial transverse physical section from (c). f: Equatorial transverse physical section from (d). g: Detail of pericarp from (e), showing endocarp formed of dense fibrous tissue, surrounded by mesocarp of anticlinally oriented larger cells. h: Detail of pericarp from (f). i–n: Type material from Eocene of Riestadt, Germany, MNB. i: Ventral view. j, k: Ventral and apical views of holotype. l: View of the transversely fractured surface from (j) showing horseshoe shaped locule. m: Equatorial transverse physical cut of the specimen in (i); note yellow resin cavity (arrow). n: Scanning electron microscopy of pericarp from (l) with locule lining at lower edge of image. Note dense endocarp tissue composed of small cells (fibres and sclereids), extending about 3/5 of distance to periphery, surrounded by mesocarp of larger, anticlinally oriented cells. Scale bars 1 cm in (a–f), (i–k), 1 mm in (g), 2 mm in (h), 3 mm in (l), m, 250 Μm in (n). Bar in (d) applies also to (c). Bar in (l) also applies to (m). Bar in (i) also applies to (j) and (k). in Mastixioid Fruits (Cornales) From The Early Eocene London Clay Flora: Morphology, Anatomy And Nomenclatural Revision
Text-fig. 5. Mastixiopsis nyssoides KIRCHH. a, b, g–n: Organic preservation. a, b: Lignitic, unpermineralized, early Eocene Dorset Pipe clays at Arne, V. 40762. a: Ventral view (original illustration from pl. 18, fig. 1 of Chandler 1962). b: Transverse fracture, somewhat distorted by compression. c–f: Pyrite permineralization. c: Ventral view, V. 22963(1) from Sheppey, originally listed as Mastixia cantiensis. d: Lateral view, V. 22969 from Sheppey (identified as Mastixia grandis by Reid and Chandler 1933: pl. 25, fig. 8). e: Equatorial transverse physical section from (c). f: Equatorial transverse physical section from (d). g: Detail of pericarp from (e), showing endocarp formed of dense fibrous tissue, surrounded by mesocarp of anticlinally oriented larger cells. h: Detail of pericarp from (f). i–n: Type material from Eocene of Riestadt, Germany, MNB. i: Ventral view. j, k: Ventral and apical views of holotype. l: View of the transversely fractured surface from (j) showing horseshoe shaped locule. m: Equatorial transverse physical cut of the specimen in (i); note yellow resin cavity (arrow). n: Scanning electron microscopy of pericarp from (l) with locule lining at lower edge of image. Note dense endocarp tissue composed of small cells (fibres and sclereids), extending about 3/5 of distance to periphery, surrounded by mesocarp of larger, anticlinally oriented cells. Scale bars 1 cm in (a–f), (i–k), 1 mm in (g), 2 mm in (h), 3 mm in (l), m, 250 Μm in (n). Bar in (d) applies also to (c). Bar in (l) also applies to (m). Bar in (i) also applies to (j) and (k).
Figure 3. Schematic cross-sections along the lines a-a in A revised faunal list and geological setting for Bullock Creek, a Camfieldian site from the Northern Territory of Australia
Figure 3. Schematic cross-sections along the lines a-a' and b-b' from fig. 2. Schematic logs at the points 1, 2 and 3 are shown in fig. 4. Refer to fig. 2 for descriptions of unit abbreviations.
Potential energy surfaces and rovibrational line lists for thiirane
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiirane and its fully deuterated isotopologue. Rovibrational line list (ASCII) for both molecules obtained from RVCI calculations. Data refer to the publication <em>Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue</em> (https://doi.org/10.1016/j.saa.2023.123083).</p>
Repacked ExoMol Opacity Line Lists
<p>Repacked ExoMol Opacity Line Lists using the REPACK code (<a href="https://ui.adsabs.harvard.edu/abs/2017ApJ...850...32C">Cubillos 2017, ApJ, 850</a>)</p> <p>Version 3:</p> <ul> <li>Updated C2H4, CH4, NH3, VO line lists.</li> <li>Replaced CO2 Exomol linelist with Ames list.</li> <li>Added H2S, OCS, KOH, SiH4 line lists.</li> </ul> <p>See also part 2 for the PH3 line list: <a href="https://zenodo.org/records/17167393">https://zenodo.org/records/17167393</a></p>
Potential energy surface and rovibrational line lists for thiopropynal
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thiopropynal. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication <em>Rovibrational calculations without model Hamiltonians: the infrared and microwave spectra of thiopropynal (https://doi.org/<span>10.1002/qua.27378</span>).<br></em></p>
Supplementary material: Hyperfine-resolved rotation-vibration line list of ammonia (NH3)
<p>Supplementary material to the manuscript: P. Coles, A. Owens, J. Küpper, A. Yachmenev, A Hyperfine-resolved Rotation-Vibration Line List of Ammonia (NH<sub>3</sub>), <em>The Astrophysical Journal</em> <strong>870</strong>, 24 (2019), DOI: <a href="http://dx.doi.org/10.3847/1538-4357/aaef7e">http://dx.doi.org/10.3847/1538-4357/aaef7e</a></p> <p>Contains two archive files</p> <ol> <li><em>efg_surface.tar </em> - contains Fortran 90 program, together with the input/output examples and README file, for computing the electric field gradient tensor of NH<sub>3</sub></li> <li><em>linelist.tar</em> - contains compressed file with the rovibrational line list of NH<sub>3</sub> with quadrupole coupling components, along with programs to extract user-desired transition data and README file</li> </ol>
Potential energy surfaces and rovibrational line lists for cyclopropenethione
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of cyclopropenethione. Rovibrational line list (ASCII) obtained from RVCI calculations. Data refer to the publication <em>Hunting for sulfur-containing molecules in space: a spectroscopic characterization of cyclopropenethione based on high-level ab initio calculations </em>(https://doi.org/10.3847/1538-4357/ad73a0).</p>
Potential energy surface and rovibrational line list for H2CS
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of H2CS. Line list (ASCII) for H2CS obtained from RVCI calculations. Data refer to the publication "Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations" (<a href="https://doi.org/10.1063/5.0129828">https://doi.org/10.1063/5.0129828</a>).</p>
Potential energy surfaces and rovibrational line lists for propynal
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of propynal. Line list (ASCII) for propynal obtained from RVCI calculations. Data refer to the publication "A theoretical study of propynal under interstellar conditions and beyond, covering low frequency infrared spectra, spectroscopic constants and hot bands" (<a href="https://doi.org/10.1093/mnras/stad251">https://doi.org/10.1093/mnras/stad251</a> ).</p>
Molecular Absorption Cross Sections for H2-He Dominated Substellar Atmospheres (using exocross and ExoMol line lists as of ~2021)
<p>This data set consists of molecular absorption cross sections for the following molecules assuming collisional broadening by a H2-He dominated atmosphere: H2O, CH4, NH3, PH3, CO2, CO, HCN, H2S, H2, FeH, SiO CrH, TiH, MgH, CaH, TiO, VO</p> <p>The cross section grid has a constant spectral resolution of R~20,000 from 0.3 microns to 50 microns. It ranges in temperature from 50-5000 K and in pressure from 10^6 to 3000 bars. When decompressed, the full set of files takes up 22 GB.</p> <p>These molecular absorption cross sections were calculated using the exocross code created and distributed by the ExoMol collaboration. A description of the procedure I followed for their calculation is included in the appendix of Lacy & Burrows 2023. A description of the file format and brief summary of the line lists used can be found in README.txt. Please cite these line lists as well as Lacy & Burrows 2023 if you make use of these cross sections in your work. (See https://www.exomol.com/bibliography/)</p>
Potential energy surfaces and rovibrational line lists of diazophosphane
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of diazophosphane. Line list (ASCII) for diazophosphane obtained from RVCI calculations. Data refer to the publication "Spectroscopic characterization of diazophosphane - a candidate for interstellar observations" (https://doi.org/10.3847/1538-4357/acc9ad)</p>
Highly Accurate Potential Energy Surface and Dipole Moment Surface for Nitrous Oxide and Ames-296K Infrared Line Lists for 14N216O and Minor Isotopologues
<p>First generation data product and IR line lists for Nitrous Oxide (N<sub>2</sub>O), including an isotopologue-independent <em>ab initio</em> PES of Nitrous Oxide refined with selected HITRAN energy levels below 7000 cm<sup>-1</sup> and experimental <em>G</em><sub>V</sub> at higher energies, an <em>ab initio </em>DMS fitted with CCSD(T)/aug-cc-pV(T,Q,5)Z dipoles computed up to 20,000 cm<sup>-1</sup> above potential minimum and extrapolated to one-electron basis set limit, room temperature IR line lists for 12 N<sub>2</sub>O isotopologues of <sup>14/15</sup>N and <sup>16/17/18</sup>O, and a combination "natural" list with terrestrial abundances. This project is funded by NASA Grant 18-APRA18-0013 through NASA/SETI Institute Co-operative Agreement 80NSSC20K1358. See https://huang.seti.org/N2O/n2o.html for data format and abundance information.</p> <ol> <li>Ames-0 and Ames-1 PES subroutine & coefficient files, and PES refinement related files including reference energy level list and refinement output.</li> <li><em>J</em>=0-150 energy level lists of <sup>14</sup>N<sub>2</sub><sup>16</sup>O and 11 minor isotopologues, computed on the Ames-1 PES. The .zip file contains 12 compressed .tgz files.</li> <li> Ames-1 DMS subroutine & coefficient files, and <em>ab initio</em> data;</li> <li> Ames-296K IR line lists for <sup>14</sup>N<sub>2</sub><sup>16</sup>O and 11 minor isotopologues, each with 100% abundance. Computed using Ames-1 DMS and rovibrational wavefunctions for those energy levels acquired on Ames-1 PES; 12 .tgz files combined into one .zip file</li> <li> A "natural" Ames-296K IR line list for N<sub>2</sub>O, including transitions from all 12 isotopologues with their 296K intensities scaled by terrestrial abundances. Computed on the Ames-1 PES and DMS. </li> <li>ORIGIN project file for related analysis and figures. Use Origin Viewer to open on PC and MAC, <a href="https://www.originlab.com/viewer/dl.aspx">https://www.originlab.com/viewer/dl.aspx</a> </li> </ol> <p>Line List Data Format: (N<sub>2</sub>O is the 4<sup>th</sup> molecules in HITRAN, we use 40+iso#, e.g., 41 - 446; 42 - 456; 43 - 546; 44 - 448; 45 - 447; ...)</p> <pre>iso wavenumber S(Ames-2021) A21(Ames-2021) E"(Ames-1) vtet_qn' vtet_qn" JPS' #root' JPS" #root" J' J" wang_symmetry 43 2540.050758 2.696686E-31 2.829145E+00 4329.863425 0 0 3 1 0 0 50 2 2 109 49 1 2 24 50 49 e e </pre> <p><strong>Table 1</strong>. Abundances and number of IR lines of 12 N<sub>2</sub>O isotopologues in the Ames-296K <em>natural</em> IR line list for N<sub>2</sub>O up to 15,000 cm<sup>-1</sup> and intensity down to 10<sup>-31</sup> cm/molecule. Their wavenumber range <em>f</em><sub>max</sub> (in cm<sup>-1</sup>), intensity max <em>S</em><sub>296K</sub><sup>max</sup>, and intensity sum are also included for each isotopologue. Intensities are scaled by corresponding abundances, in cm<sup>-1</sup>/molecule.cm<sup>-2</sup>.</p> <table align="center"> <tbody> <tr> <td> <p>#</p> </td> <td> <p>Iso</p> </td> <td> <p>Abundance</p> </td> <td> <p><em>#lines</em></p> </td> <td> <p><em>f</em><sub>max</sub> (cm<sup>-1</sup>)</p> </td> <td> <p><em>S</em><sub>296K</sub><sup>max</sup></p> </td> <td> <p>Intensity Sum</p> </td> </tr> <tr> <td> <p>1</p> </td> <td> <p>446</p> </td> <td> <p>0.990333</p> </td> <td> <p>1387178</p> </td> <td> <p>15000</p> </td> <td> <p>1.0217E-18</p> </td> <td> <p>7.2848E-17</p> </td> </tr> <tr> <td> <p>2</p> </td> <td> <p>456</p> </td> <td> <p>3.64093E-3</p> </td> <td> <p>375607</p> </td> <td> <p>14896</p> </td> <td> <p>3.5696E-21</p> </td> <td> <p>2.5816E-19</p> </td> </tr> <tr> <td> <p>3</p> </td> <td> <p>546</p> </td> <td> <p>3.64093E-3</p> </td> <td> <p>411253</p> </td> <td> <p>14970</p> </td> <td> <p>3.7098E-21</p> </td> <td> <p>2.6639E-19</p> </td> </tr> <tr> <td> <p>4</p> </td> <td> <p>448</p> </td> <td> <p>1.98582E-3</p> </td> <td> <p>377008</p> </td> <td> <p>14875</p> </td> <td> <p>1.8990E-21</p> </td> <td> <p>1.4206E-19</p> </td> </tr> <tr> <td> <p>5</p> </td> <td> <p>447</p> </td> <td> <p>3.69280E-4</p> </td> <td> <p>238697</p> </td> <td> <p>13964</p> </td> <td> <p>3.6668E-22</p> </td> <td> <p>2.6767E-20</p> </td> </tr> <tr> <td> <p>6</p> </td> <td> <p>556</p> </td> <td> <p>1.33858E-5</p> </td> <td> <p>93754</p> </td> <td> <p>11640</p> </td> <td> <p>1.2867E-23</p> </td> <td> <p>9.3609E-22</p> </td> </tr> <tr> <td> <p>7</p> </td> <td> <p>548<sup>*</sup></p> </td> <td> <p>7.30080E-6</p> </td> <td> <p>93609</p> </td> <td> <p>10681</p> </td> <td> <p>6.8881E-24</p> </td> <td> <p>5.1939E-22</p> </td> </tr> <tr> <td> <p>8</p> </td> <td> <p>458<sup>*</sup></p> </td> <td> <p>7.30080E-6</p> </td> <td> <p>86397</p> </td> <td> <p>10578</p> </td> <td> <p>6.5998E-24</p> </td> <td> <p>4.9864E-22</p> </td> </tr> <tr> <td> <p>9</p> </td> <td> <p>547<sup>*</sup></p> </td> <td> <p>1.35765E-6</p> </td> <td> <p>55324</p> </td> <td> <p>9065</p> </td> <td> <p>1.3299E-24</p> </td> <td> <p>9.7874E-23</p> </td> </tr> <tr> <td> <p>10</p> </td> <td> <p>457<sup>*</sup></p> </td> <td> <p>1.35765E-6</p> </td> <td> <p>50539</p> </td> <td> <p>8804</p> </td> <td> <p>1.2718E-24</p> </td> <td> <p>9.4017E-23</p> </td> </tr> <tr> <td> <p>11</p> </td> <td> <p>558<sup>*</sup></p> </td> <td> <p>2.68412E-8</p> </td> <td> <p>15761</p> </td> <td> <p>6373</p> </td> <td> <p>2.3969E-26</p> </td> <td> <p>1.8219E-24</p> </td> </tr> <tr> <td> <p>12</p> </td> <td> <p>557<sup>*</sup></p> </td> <td> <p>4.99134E-9</p> </td> <td> <p>8498</p> </td> <td> <p>4964</p> </td> <td> <p>4.6171E-27</p> </td> <td> <p>3.4327E-25</p> </td> </tr> </tbody> </table>
Potential energy surfaces and rovibrational line lists for thioformyl cyanide
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thioformyl cyanide (HCSCN) and its fully deuterated isotopologue. Rovibrational line list (ASCII) for HCSCN obtained from RVCI calculations. Data refer to the publication <em>Thioformyl cyanide, HC(S)CN, revisited: Accurate rovibrational simulations for a molecule observed in interstellar clouds </em>(http://dx.doi.org/10.1080/00268976.2023.2262059)<em>.</em></p>
Intrachromosomal Hi-C contact lists and matrices of lymphoma cell lines
<p>Hi-C datasets generated in Donaldson, Sungalee, Zufferey, Tavernari et al. are provided as intrachromosomal contact lists and matrices, divided by cell line/condition and chromosome.<br> <br> The following lymphoma cell lines/conditions are available:<br> - Karpas-422 (KARPAS_DMSO and KARPAS_GSK treatment)<br> - WSU-DLCL2 (WSU_DMSO and WSU_GSK treatment)<br> - OCI-Ly19 (LY19WT_DMSO)<br> - OCI-Ly19 expressing the mutated protein EZH2Y646F (LY19Y646F_DMSO)<br> <br> Contact lists are provided as compressed plain-text files in which each row represents a Hi-C contact. Column fields are described below:<br> 1) strand of read 1 (0=forward, 16=reverse)<br> 2) chromosome of read 1<br> 3) position on the chromosome where read 1 aligned<br> 4) strand of read 2 (0=forward, 16=reverse)<br> 5) chromosome of read 2<br> 6) position on the chromosome where read 2 aligned<br> 7) mapping quality of read 1<br> 8) name of the read pair as seen in the FASTQ files<br> 9) mapping quality of read 2<br> <br> Intrachromosomal Hi-C matrices are provided in .hic format for visualization with JuiceBox software. </p>
SNP List of Rice (Nipponbare) MNU Mutant Lines
<p>From the gene names (accessions) and genomic positions listed in the zip file, you can identify the mutant lines that carry specific mutations. The mutant lines are available from the National BioResource Project (NBRP).</p> <p>This list was generated by detecting SNPs using PED from NGS sequences of Nipponbare MNU-treated mutant lines developed at Kyushu University (Kubo et al. 2024). The reference genome used was IRGSP-1.0. The files are organized by chromosome, indicating the positions of mutations and the lines carrying them. Additionally, the mutation positions within the genes indicated by the Rice Annotation Project (RAP) and the primer sequences for amplifying these mutation sites are also included.</p> <p>By searching the files with a gene name, you can identify the mutations within that gene and the lines carrying those mutations.</p> <p>The files are tab-delimited lists that can be imported into Excel. To import, go to the Data tab in Excel, click "From Text/CSV," and select the chromosome file. Column 11 corresponds to the IRGSP accession. You can filter by accession or by the gene abbreviation in Column 10.</p> <p>To obtain seeds, please apply through the seed request page of NBRP (Kyushu University): <a href="https://miriq.agr.kyushu-u.ac.jp/request.php" target="_new" rel="noopener">https://miriq.agr.kyushu-u.ac.jp/request.php</a></p> <p>Column order is chromosome number, position, line name, ref, alt, genotype, allele frequency, number of reads, mutation type, gene name, RAP ID, position of nucleotide sequence of gene, position of amino acid sequence of gene, left primer, right primer, amplified size.</p> <p>The PED software is available at: <a href="https://github.com/akiomiyao/ped" target="_blank" rel="noopener">https://github.com/akiomiyao/ped</a></p> <p>Miyao, A., Kiyomiya, J.S., Iida, K. et al. Polymorphic edge detection (PED): two efficient methods of polymorphism detection from next-generation sequencing data. BMC Bioinformatics 20, 362 (2019). <a href="https://bmcbioinformatics.biomedcentral.com/articles/10.1186/s12859-019-2955-6" target="_blank" rel="noopener">https://doi.org/10.1186/s12859-019-2955-6</a></p>
Supplementary material: A variationally computed IR line list for the methyl radical CH3
<p>Supplementary material to the manuscript: A. Y. Adam, A. Yachmenev, S. N. Yurchenko, P. Jensen, A variationally computed IR line list for the methyl radical CH<sub>3</sub>, submitted</p> <p>Contains following files</p> <ol> <li><em><strong>ch3_pes_f90.txt</strong></em> - Fortran 90 routine for calculating potential energy values for CH<sub>3</sub>. Please rename to ch3_pes.f90 before compiling.</li> <li><em><strong>ch3_dms_f90.txt</strong></em> - Fortran 90 routine for calculating electric dipole moment values for CH<sub>3</sub>. Please rename to ch3_dms.f90 before compiling.</li> <li><em><strong>ch3_pes_inp.txt</strong></em> - an input file for ch3_pes.f90 containing the ab initio potential energy parameters of CH<sub>3</sub>. </li> <li><em><strong>ch3_dms_inp.txt</strong></em> - an input file for ch3_dms.f90 containing the ab initio dipole moment parameters of CH<sub>3</sub>.</li> <li><em><strong>12C-1H3__AYYJ.pf</strong></em> - Partition function of CH<sub>3</sub></li> <li><em><strong>12C-1H3__AYYJ.states.bz2</strong></em> - Labelled ro-vibrational states for CH<sub>3</sub></li> <li><em><strong>12C-1H3__AYYJ__00000-01000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 0-1000 cm<sup>-1</sup></li> <li><em><strong>12C-1H3__AYYJ__01000-02000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 1000-2000 cm<sup>-1</sup></li> <li><em><strong>12C-1H3__AYYJ__02000-03000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 2000-3000 cm<sup>-1</sup></li> <li><em><strong>12C-1H3__AYYJ__03000-04000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 3000-4000 cm<sup>-1</sup></li> <li><em><strong>12C-1H3__AYYJ__04000-05000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 4000-5000 cm<sup>-1</sup></li> <li><em><strong>12C-1H3__AYYJ__05000-06000.trans.bz2 </strong></em>- Transition file for CH<sub>3</sub>, 5000-6000 cm<sup>-1</sup></li> <li><em><strong>12C-1H3__AYYJ__06000-07000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 6000-7000 cm<sup>-1</sup></li> <li><em><strong>12C-1H3__AYYJ__07000-08000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 7000-8000 cm<sup>-1</sup></li> <li><em><strong>12C-1H3__AYYJ__08000-09000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 8000-9000 cm<sup>-1</sup></li> <li><em><strong>12C-1H3__AYYJ__09000-10000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 9000-10000 cm<sup>-1</sup></li> </ol> <p><br> <strong>Byte-by-byte description of .trans</strong> <br> -------------------------------------------------------------------------------<br> Bytes Format Units Label Explanations<br> -------------------------------------------------------------------------------<br> 1- 12 i12 --- N' Upper state ID<br> 14- 24 i12 --- N" Lower state ID<br> 27- 36 e10.4 s-1 A Einstein A-coefficient of the transition<br> -------------------------------------------------------------------------------</p> <p><br> <strong>Column-by-column description of states files: 12C-1H3__AYYJ.states.bz2</strong></p> <p>(QN=Quantum number)<br> ----------------------------------------------------------------------<br> Bytes Format Units Label Explanations<br> ----------------------------------------------------------------------<br> 1- 12 i12 --- i State ID, non-negative integer index, starting at 1<br> 13- 25 i12 cm-1 E State energy term value in cm<sup>-1</sup><br> 26- 32 i6 --- g Total state degeneracy<br> 33- 40 i7 --- J [0/85] J quantum number, the total angular momentum excluding nuclear and electronic spin<br> 41- 45 i5 --- G [1/6] Total symmetry in D3h(M), (1,2,3,4,5,6)=A1',A2',E',A1",A2",E"<br> 46- 51 i6 --- n1 A1', Normal mode quantum number (QN)<br> 52- 55 i4 --- n2 A1', Normal mode QN<br> 56- 59 i4 --- n3 E', Normal mode QN<br> 60- 63 i4 --- l3 E', Normal mode QN<br> 64- 67 i4 --- n4 E', Normal mode QN<br> 68- 71 i4 --- l4 E', Normal mode QN<br> 73- 76 i5 --- Gv Vibrational component symmetry in D3h(M)<br> 81- 83 i3 --- J [0/85] J is the total angular momentum excluding nuclear and electronic spin<br> 85- 87 i3 --- K [0/85] Projection of J on axis of molec. symmetry, in units of hbar<br> 90- 91 i2 --- Pr [0/1] Rotational parity tau, defined as (-1)<sup>tau</sup><br> 94- 95 i2 --- Gr Rotational component symmetry in D3h(M)<br> 98-102 f4.2 --- C^2 [0/1] Largest coefficient<br> 106-109 i4 --- n1 TROVE QN C-H local model stretch<br> 110-113 i4 --- n2 TROVE QN C-H local model stretch<br> 114-117 i4 --- n3 TROVE QN C-H local model stretch<br> 118-121 i4 --- n4 TROVE QN CHH local mode bend<br> 122-125 i4 --- n5 TROVE QN CHH local mode bend<br> 126-129 i4 --- n6 TROVE inversional QN<br> ----------------------------------------------------------------------</p> <p><strong>Byte-by-byte description of 12C-1H3__AYYJ.pf</strong><br> -------------------------------------------------------------------------------<br> Bytes Format Units Label Explanations<br> -------------------------------------------------------------------------------<br> 1- 9 f9.1 K T Temperature in Kelvin<br> 11- 25 f15.4 --- Q Parition funcion<br> -------------------------------------------------------------------------------</p> <p><br> <strong>Contact Information</strong></p> <p>Andrey Yachmenev<br> andrey.yachmenev@desy.de<br> Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, <br> Notkestrasse 85, D-22607 Hamburg, Germany,</p> <p>Sergei Yurchenko<br> s.yurchenko@ucl.ac.uk<br> Department of Physics and Astronomy, University College London,<br> Gower Street, London WC1E 6BT, United Kingdom</p> <p> </p>
TMC-1 line parameters and laboratory line-list for two cyano derivatives of acenaphthylene
<p>Observed line parameters towards TMC-1 and laboratory-observed transition frequencies for the of 1- and 5-cyanoacenaphthylene isomers.</p>
ScienceDex guides
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.