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15 results for “isotopologues”
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>
The ground-based MUSICA dataset: Tropospheric water vapour isotopologues (H216O, H218O and HD16O) as obtained from NDACC/FTIR solar absorption spectra
<p>MUSICA (“MUlti-platform remote sensing of Isotopologues for investigating the Cycle of Atmospheric water”, http://www.imk-asf.kit.edu/english/musica.php) is a European Research Council (ERC) project. The project has developed tropospheric water vapour isotopologue retrievals (H2O and H2O-δD pairs) using ground-based FTIR spectra as well as thermal nadir spectra measured by the satellite sensor IASI. H2O-δD pairs allow studying tropospheric water transport pathways and in combination with models they can improve our understanding of important climate feedback mechanisms (see also WCRP Grand Challenges: http://www.wcrp-climate.org/grand-challenges).<br /> <br /> For MUSICA, the FTIR spectra have been analysed centrally at KIT using uniform and consistent retrieval settings, thereby guaranteeing ultimate consistency of the retrieval products generated for different FTIR stations. The FTIR products are H2O profiles for the lower, middle and upper troposphere as well as H2O-δD pairs for the lower and middle troposphere. The data have been produced for 12 FTIR stations and date back to 1996.</p> <p>The dataset has been extensively characterized and validated (theoretically and empirically). Furthermore, the spectra have been used to perform uniform retrievals of XCO<sub>2</sub>, which is then used for documenting the long-term stability of these kind of FTIR data. The data are provided in the form of two data types. The first type ("ftir.iso.h2o") is best-suited for tropospheric water vapour distribution studies that disregard the different isotopologues (comparison with radiosonde data, analyses of water vapour variability and trends, etc.). The second type ("ftir.iso.post.h2o") is needed for analysing moisture pathways by means of H<sub>2</sub>O-δD pair distribution.</p> <p>The data format is hdf4 and the files have been generated in compliance with GEOMS (Generic Earth Observation Metadata Standard). The complete MUSICA NDACC/FTIR dataset is also publicly available via the NDACC database (ftp://ftp.cpc.ncep.noaa.gov/ndacc/MUSICA).</p> <p>Details on the characteristics of the dataset are described in the paper "Tropospheric water vapour isotopoloque data (H<span class="math-tex">\(_{2}^{16}\)</span>O, H<span class="math-tex">\(_{2}^{18}\)</span>O and HD<sup>16</sup>O) as obtained from NDACC/FTIR solar absorption spectra" that has been prepared for ESSD in the context of the special issue “25th anniversary of NDACC”.</p>
RW Aur: 1.3mm continuum and CO isotopologues - ALMA observations
<p>The <strong>self-calibrated ALMA observations at 1.3mm wavelength of the RW Aur</strong>, published in <strong>Kurtovic et al., (2024c)</strong>. These observations are separated by epoch, and classified with the sufix LB or SB for "Long Baselines" and "Short Baselines". Please check the <strong>README.txt</strong> for more details about each file.</p>
Ultraviolet photoabsorption in the B³Σ⁻—X³Σ⁻ and C³Π—X³Σ⁻ band systems of SO sulphur isotopologues
<p>Supplementary data for: A. N. Heays, G. Stark, J. R. Lyons, N. de Oliveira, B. R. Lewis & S. T. Gibson (2022) Ultraviolet photoabsorption in the <em>B</em><sup>3</sup>Σ<sup>-</sup> − <em>X</em><sup>3</sup>Σ<sup>-</sup> and <em>C</em><sup>3</sup>Π − <em>X</em><sup>3</sup>Σ<sup>-</sup> band systems of SO sulphur isotopologues, Molecular Physics, DOI: <a href="https://doi.org/10.1080/00268976.2022.2153092">10.1080/00268976.2022.2153092</a></p> <p>Preprint: https://arxiv.org/abs/2301.05230</p> <p>The "hybrid" line lists and cross sections are recommended for application, in preference to the "experimental" and "model" versions.</p> <p> </p> <ul> <li><code>experimental_spectrum_*</code>: Raw experimental spectrum.</li> <li><code>experimental_vibrational_levels</code>: A list of fitted band-by-band or assumed molecular parameters for all electronic-vibrational levels contributing to the measured spectra.</li> <li><code>experimental_vibrational_linewidths</code>: A list of fitted band-by-band or assumed linewidths for electronic-vibrational levels contributing to the measured spectra.</li> <li><code>experimental_vibrational_spin_orbit_interactions</code>: A list of fitted band-by-band or assumed spin-orbit interactions mixing B- and C-state electronic-vibrational levels.</li> <li><code>experimental_vibrational_transition_moments</code>: A list of fitted band-by-band or assumed transition moments for all electronic-vibrational transitions contributing to the measured spectra.</li> <li><code>experimental_lines</code>: A list of line frequencies, intensities and widths fitted band-by-band to the measured spectra.</li> <li><code>experimental_rotational_levels</code>: A list of level energies and natural linewidths fitted band-by-band to the measured spectra.</li> <li><code>experimental_unassigned_lines</code>: Unassigned lines attributed to ³³S¹⁶O C(4)—X(0).</li> <li><code>model_lines</code>: A list of line frequencies and intensities computed from the global electronic-state model.</li> <li><code>hybrid_lines</code>: A list of line frequencies, intensities, widths, and upper-level nonradiative decay probabilities that combines data from lines fitted band-by-band to the experimental spectra and computed from a global electronic-state model.</li> <li><code>potential_energy_curve_B</code>: Potential-energy curve of a diabatic B-state fitted as part of a global electronic-state model.</li> <li><code>potential_energy_curve_C</code>: Potential-energy curve of a diabatic C-state fitted as part of a global electronic-state model.</li> <li><code>potential_energy_curve_X</code>: Potential-energy curve of the X ground state computed by the RKR method from data in Lattanzi, Cazzoli, and Puzzarini (Astrophy. J. 2015, 813:4).</li> <li><code>experimental_photoabsorption_cross_section_*</code>: Photoabsorption cross sections computed from <code>experimental_lines</code> for a range of isotopologues and temperature in hdf5 format.</li> <li><code>model_photoabsorption_cross_section_*</code>: Photoabsorption cross sections computed from <code>model_lines</code> for a range of isotopologues and temperature in hdf5 format.</li> <li><code>model_photodissociation_cross_section_*</code>: Photodissociation cross sections computed from <code>model_lines</code> for a range of isotopologues and temperature in hdf5 format.</li> <li><code>hybrid_photoabsorption_cross_section_*</code>: Photoabsorption cross sections computed from <code>hybrid_lines</code> for a range of isotopologues and temperature in hdf5 format.</li> <li><code>hybrid_photodissociation_cross_section_*</code>: Photodissociation cross sections computed from <code>hybrid_lines</code> for a range of isotopologues and temperature in hdf5 format</li> </ul>
University of Leicester TROPOMI Stable Water Vapour Isotopologue (H2O-ISO) Prototype Product (Vesrion 1.0.0)
<p>This repository holds the prototype level 2 TROPOMI stable isotopologue product for June 2019 used in the study:</p> <p>Thurnherr, I., Sodemann, H., Trent, T., Werner, M., and Boesch, H., 2024. Evaluating TROPOMI δD column retrievals with in situ airborne measurements using expanded collocation criteria, Earth Space Science, in review</p> <p>For further details, please refer to the project website (https://s5pinnovationh2o-iso.le.ac.uk/), which contains the Algorithm Theoretical Baseline Document (ATBD) and Product User Guide (PUG). The final prototype product (version 1.0.2) is freely available from T. Trent (University of Leicester) upon request.</p>
A MEMBRANE INLET LASER SPECTROMETER FOR IN SITU MEASUREMENT OF TRIPLE WATER ISOTOPOLOGUES
<p>This dataset contains laboratory test results characterizing the performance of a new instrument designed for in situ measurement of water isotopes. The system combines Optical Feedback Cavity-Enhanced Absorption Spectroscopy (OFCEAS) with a dual inlet pervaporation system. </p>
In Vitro Production of Ergothioneine Isotopologues
<p>Data underlying the figures in the publication “In Vitro Production of Ergothioneine Isotopologues”, published in <em>Angew. Chem. Int. Ed.</em>, <strong>2021</strong>, 60, 5209 –5212.</p> <p><a href="https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202011096">https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202011096</a></p> <p>Table of contents:</p> <p><strong>1. Table 1</strong>; Text document containing the kinetic parameters of EanB reaction in presence of various concentrations of sodium sulphide. Data is calculated from initial rate of trimethylhistidine conversion followed by ion exchange HPLC.</p> <p><strong>2. Figure 3</strong>; Text document containing the numerical data of the graphs in <em>Figure 3</em>: Time-dependent conversion of histidine to trimethylhistidine, dimethylhistidine to trimethylhistidine, and trimethylhistidine to ergothioneine. Calculated from substrate and product content followed by ion exchange HPLC.</p> <p> </p>
Data from "Mapping Protoplanetary Disk Vertical Structure with CO Isotopologue Line Emission"
<p>CO isotopologue line emission image cubes ("[DISK]_[LINE]_cube.fits"), line+continuum image cubes ("[DISK]_[LINE]_cube_wcont.fits"), and zeroth moment maps ("[DISK]_[LINE]_M0.fits") associated with Law et al., 2023, "Mapping Protoplanetary Disk Vertical Structure with CO Isotopologue Line Emission," The Astrophysical Journal</p> <p>The raw data are available on the ALMA archive (see Table 2 in the paper for a listing of the relevant ALMA project codes).</p>
Cross sections and rate coefficients for photoionization from the ground and excited states of H2+ and its deuterated isotopologues
<p>Photoionization cross sections for all bound vibrational levels of the ground electronic state of H2+, HD+, and D2+. Vibrationally-resolved and local thermal equilibrium rate coefficients have been calculated for radiation temperatures less than 50 000 K. Fitting parameters for an analytic model of the photoionization rate coefficients have been provided. Thermally-averaged photoionization cross sections for gas temperatures of 3 000, 5 000, 8 000, 12 000, 17 000, and 23 000 K have also been included.</p>
Data reported in: Effects of ozone isotopologue formation on the clumped-isotope composition of atmospheric O2
<p>Tropospheric <sup>18</sup>O<sup>18</sup>O is an emerging proxy for past tropospheric ozone and free-tropospheric temperatures. The basis of these applications is the idea that isotope-exchange reactions in the atmosphere drive <sup>18</sup>O<sup>18</sup>O abundances toward isotopic equilibrium. However, previous work used an offline box-model framework to explain the <sup>18</sup>O<sup>18</sup>O budget, approximating the interplay of atmospheric chemistry and transport. This approach, while convenient, has poorly characterized uncertainties. To investigate these uncertainties, and to broaden the applicability of the <sup>18</sup>O<sup>18</sup>O proxy, we developed a scheme to simulate atmospheric <sup>18</sup>O<sup>18</sup>O abundances (quantified as ∆<sub>36</sub> values) online within the GEOS-Chem chemical transport model. These results are compared to both new and previously published atmospheric observations from the surface to 33 km. Simulations using a simplified O<sub>2</sub> isotopic equilibration scheme within GEOS-Chem show quantitative agreement with measurements only in the middle stratosphere; modeled ∆<sub>36</sub> values are too high elsewhere. Investigations using a comprehensive model of the O-O<sub>2</sub>-O<sub>3</sub> isotopic photochemical system and proof-of-principle experiments suggest that the simple equilibration scheme omits an important pressure dependence to ∆<sub>36</sub> values: the anomalously efficient titration of <sup>18</sup>O<sup>18</sup>O to form ozone. Incorporating these effects into the online ∆<sub>36</sub> calculation scheme in GEOS-Chem yields quantitative agreement for all available observations. While this previously unidentified bias affects the atmospheric budget of <sup>18</sup>O<sup>18</sup>O in O<sub>2</sub>, the modeled change in the mean tropospheric ∆<sub>36</sub> value since 1850 C.E. is only slightly altered; it is still quantitatively consistent with the ice-core ∆<sub>36</sub> record, implying that the tropospheric ozone burden increased less than ~40% over the twentieth century.</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>
Data reported in: Effects of ozone isotopologue formation on the clumped-isotope composition of atmospheric O2
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Potential energy surfaces for aminoborane and its isotopologues
<p>Molpro restart files (ASCII compressed) for the XSURF program of the potential energy surfaces for aminoborane, H2NBH2, and its isotopologues. Vibrational structure calculations based on these surfaces are reported in "Quantum chemical rovibrational analysis of aminoborane and its isotopologues" (<a href="https://doi.org/10.1002/jcc.26893">https://doi.org/10.1002/jcc.26893).</a></p>
Stable Isotopologues of Atmospheric Moisture at Wind River Field Station (USA)
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Isotopologue distributions of fatty acid oxidation inhibition in U87 glioma cells
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