Table B.1
List of BASECOL molecules with InchiKeys and notes related to issues met with those molecules. Matched molecules are presented first.
| Molecules | case | InchiKey |
|---|---|---|
| 36ArH+ | dcs | TVQSUVFYDVJWLI-AHCXROLUSA-N |
| CF+ | dcs | LDIFHDJQDDMHHQ-UHFFFAOYSA-N |
| CH+ | dcs | WVVLBIYUCXYYEU-UHFFFAOYSA-N |
| CN− | dcs | XFXPMWWXUTWYJX-UHFFFAOYSA-N |
| CO | dcs | UGFAIRIUMAVXCW-UHFFFAOYSA-N |
| CS | dcs | DXHPZXWIPWDXHJ-UHFFFAOYSA-N |
| HD | dcs | UFHFLCQGNIYNRP-OUBTZVSYSA-N |
| HeH+ | dcs | HSFAAVLNFOAYQX-UHFFFAOYSA-N |
| HCl | dcs | VEXZGXHMUGYJMC-UHFFFAOYSA-N |
| HF | dcs | KRHYYFGTRYWZRS-UHFFFAOYSA-N |
| 39K35Cl | dcs | WCUXLLCKKVVCTQ-UHFFFAOYSA-M |
| NaH | dcs | MPMYQQHEHYDOCL-UHFFFAOYSA-N |
| NeH+ | dcs | QJGKDYDFCAGVLL-UHFFFAOYSA-N |
| NO+ | dcs | KEJOCWOXCDWNID-UHFFFAOYSA-N |
| NS+ | dcs | AEYFYSDAUZXUEI-UHFFFAOYSA-N |
| PN | dcs | AOPJVJYWEDDOBI-UHFFFAOYSA-N |
| SiH+ | dcs | DNOWURJULUQXJY-UHFFFAOYSA-N |
| SiO | dcs | LIVNPJMFVYWSIS-UHFFFAOYSA-N |
| SiS a | dcs | DWFFKGPZNGKUPH-UHFFFAOYSA-N |
| CN | hundb | JEVCWSUVFOYBFI-UHFFFAOYSA-N |
| 13CN | hundb | JEVCWSUVFOYBFI-OUBTZVSYSA-N |
| C15N | hundb | JEVCWSUVFOYBFI-VQEHIDDOSA-N |
| NH | hundb | PDCKRJPYJMCOFO-UHFFFAOYSA-N |
| ND | hundb | PDCKRJPYJMCOFO-MICDWDOJSA-N |
| O2 | hundb | MYMOFIZGZYHOMD-UHFFFAOYSA-N |
| SO | hundb | XTQHKBHJIVJGKJ-UHFFFAOYSA-N |
| AlCN | ltcs | HWKFKJIIRKPLHF-ZZXBCICDNA-N |
| AlNC | ltcs | HWKFKJIIRKPLHF-FRUVTJLNNA-N |
| C2H− | ltcs | BLRXYTIIKIPJQL-UHFFFAOYSA-N |
| HCO+ | ltcs | XPRMKTHGXOVKEH-UHFFFAOYSA-N |
| HC17O+ | ltcs | XPRMKTHGXOVKEH-VQEHIDDOSA-N |
| DCO+ | ltcs | XPRMKTHGXOVKEH-MICDWDOJSA-N |
| HCP | ltcs | DPYPSJGRRFKXBE-UHFFFAOYSA-N |
| DCN | ltcs | LELOWRISYMNNSU-MICDWDOJSA-N |
| DNC | ltcs | QIUBLANJVAOHHY-VMNATFBRSA-N |
| HCN | ltcs | LELOWRISYMNNSU-UHFFFAOYSA-N |
| HNC | ltcs | QIUBLANJVAOHHY-UHFFFAOYSA-N |
| HCS+ | ltcs | YOFNWWZZELAVRX-UHFFFAOYSA-N |
| N2H+ | ltcs | IJGRMHOSHXDMSA-UHFFFAOYSA-O |
| OCS | ltcs | JJWKPURADFRFRB-UHFFFAOYSA-N |
| D2O | nltcs | XLYOFNOQVPJJNP-ZSJDYOACSA-N |
| HDO | nltcs | XLYOFNOQVPJJNP-DYCDLGHISA-N |
| H2Ob | nltcs | XLYOFNOQVPJJNP-UHFFFAOYSA-N |
| H2S | nltcs | RWSOTUBLDIXVET-UHFFFAOYSA-N |
| MgC2 | nltcs | OKMNVHISMJXMDX-UHFFFAOYSA-N |
| Si2C | nltcs | UHWJBUHEONRYRE-UHFFFAOYSA-N |
| SO2 | nltcs | RAHZWNYVWXNFOC-UHFFFAOYSA-N |
| H3O+ | stcs | XLYOFNOQVPJJNP-UHFFFAOYSA-O |
| NH3 | stcs | QGZKDVFQNNGYKY-UHFFFAOYSA-N |
| ND3 | stcs | QGZKDVFQNNGYKY-ZRLBSURWSA-N |
| HOCO+ | asymcs | CURLTUGMZLYLDI-UHFFFAOYSA-O |
| c-C3H2 | asymcs | VVLPCWSYZYKZKR-UHFFFAOYSA-N |
| H2CO | asymcs | WSFSSNUMVMOOMR-UHFFFAOYSA-N |
| NH2D c | asymcs | QGZKDVFQNNGYKY-DYCDLGHISA-N |
| ND2H | asymcs | QGZKDVFQNNGYKY-ZSJDYOACSA-N |
| CH2 | nltos | HZVOZRGWRWCICA-UHFFFAOYSA-N |
| HCO | nltos | CFHIDWOYWUOIHU-UHFFFAOYSA-N |
| MgCN | ltos | MDLFBFMONPIWLN-UHFFFAOYSA-N |
| MgNC | ltos | SPFFMFQAAOAXRY-UHFFFAOYSA-N |
| C2H | ltos | XEHVFKKSDRMODV-UHFFFAOYSA-N |
| C2D | ltos | XEHVFKKSDRMODV-MICDWDOJSA-N |
| C13CH | ltos | XEHVFKKSDRMODV-OUBTZVSYSA-N |
| 13CCH | ltos | XEHVFKKSDRMODV-VQEHIDDOSA-N |
| C2O | ltos | VILAVOFMIJHSJA-UHFFFAOYSA-N |
| C2S | ltos | NELREAXCVQVNGC-UHFFFAOYSA-N |
| 13CCS | ltos | NELREAXCVQVNGC-OUBTZVSYSA-N |
| C13CS | ltos | NELREAXCVQVNGC-VQEHIDDOSA-N |
| CC34S | ltos | NELREAXCVQVNGC-YZRHJBSPSA-N |
| C6H− | lpcs | OOJJGCKLCPCQKV-UHFFFAOYSA-N |
| HC3N | lpcs | LNDJVIYUJOJFSO-UHFFFAOYSA-N |
| HC5N | lpcs | WRARULQOSOCOQD-UHFFFAOYSA-N |
| HC7N | lpcs | XRJCSTPFBZTAPK-UHFFFAOYSA-N |
| HCNH+ | lpcs | LELOWRISYMNNSU-UHFFFAOYSA-O |
| HNCCC | lpcs | SACCATFDCJEMHW-UHFFFAOYSA-N |
| HMgNC | lpcs | KBZWQHRUEURBTO-UHFFFAOYSA-N |
| C3O | lpcs | ZCNKODXATWVMAO-UHFFFAOYSA-N |
| C3S | lpcs | DYOPWGBKIHJGRG-UHFFFAOYSA-N |
| C4H− | lpcs | PQJAELMLZABTNY-UHFFFAOYSA-N |
| C5O | lpcs | TUSKPWAALNJDCF-UHFFFAOYSA-N |
| C5S | lpcs | OSDVLXAJVSEOND-UHFFFAOYSA-N |
| NCCNH+ | lpcs | JMANVNJQNLATNU-UHFFFAOYSA-O |
| NaC3N | lpcs | LTQCVQVFPWDQET-UHFFFAOYSA-N |
| SiC4 | lpcs | GPTYCJIDZIAMDI-UHFFFAOYSA-N |
| MgC3N | lpos | QSQSAVVVYBYXGR-UHFFFAOYSA-N |
| NOT MATCHED | ||
| H2 d | dcs | UFHFLCQGNIYNRP-UHFFFAOYSA-N |
| AlO+ d | dcs | HMMAPCHBPTZLEI-UHFFFAOYSA-N |
| 36ArD+ d | dcs | TVQSUVFYDVJWLI-UJBPSDSUSA-N |
| OHe,g | hunda/hundb | TUJKJAMUKRIRHC-UHFFFAOYSA-N |
| CHe | hunda/hundb | VRLIPUYDFBXWCH-UHFFFAOYSA-N |
| NOe | hunda/hundb | MWUXSHHQAYIFBG-UHFFFAOYSA-N |
| SHe | hunda/hundb | PXQLVRUNWNTZOS-UHFFFAOYSA-N |
| CO+ f | hundb | BOJPITGAFFYFJK-UHFFFAOYSA-N |
| H2+d | hundb | ZZIJOQHRUPVPQC-UHFFFAOYSA-N |
| C2− d | hundb | XHWLRFQJZNQFGO-UHFFFAOYSA-N |
| C4 d | g | ZJRINDVWMDPKLP-UHFFFAOYSA-N |
| C6H | g | MGBKUZLTRVWILP-UHFFFAOYSA-N |
| CO2 d | ltcs | CURLTUGMZLYLDI-UHFFFAOYSA-N |
| C3 j | ltcs | NVLRFXKSQQPKAD-UHFFFAOYSA-N |
| SiC2 d | nltcs | YXAAJYOVRIZQLN-UHFFFAOYSA-N |
| H3+ d | stcs | QWLPJNYQVKBMAN-UHFFFAOYSA-N |
| NH2 f | nltos | MDFFNEOEWAXZRQ-UHFFFAOYSA-N |
| C2N− d | ltos | URFWQKRIXDDZFW-UHFFFAOYSA-N |
| HCCNC | lpcs | REHKGFPHRDKAKX-UHFFFAOYSA-N |
| C5 d | lpcs | RXZSCQLOFIYFIK-UHFFFAOYSA-N |
| CNCN e | lpcs | NHFDIUPJVYYTLG-UHFFFAOYSA-N |
| C5H+ d | lpcs | CMEIEVYSVYGSKP-UHFFFAOYSA-N |
| CH3OH e | g | OKKJLVBELUTLKV-UHFFFAOYSA-N |
| CH3CN h | stcs g | WEVYAHXRMPXWCK-UHFFFAOYSA-N |
| CH3NCh | stcs g | ZRKSVHFXTRFQFL-UHFFFAOYSA-N |
| ODi | hunda | TUJKJAMUKRIRHC-MICDWDOJSA-N |
Notes. (a)The spectro query requests cut-off in energy to keep v = 0 only [E=0,500cm-1]; in addition the matching is currently only possible with o-H2; with p-H2 the I2 = F2 = 1 or 2 selection is not possible due to the size of the collisional file. This issue will be addressed in the forthcoming version of SPECTCOL. (b)The collisional query must choose either p-H2 or o-H2 because of the large datasets. (c)The spectroscopic query must choose either p-NH2D or o-NH2D as the parity quantum number is missing in the collisional datasets. (d)no CDMS-JPL spectro. (e)The cases are different. This should be handled by the data producers.(f)The collision quantum numbers are simplified. This should be handled by the data producers.(g) VAMDC standard issue. (h)BASECOL QN simplified with ortho-para separation, the spectroscopic data have no ortho-para separation and an additional quantum number. To be handled by data producers. (i)wrong JPL-CDMS outputs. (j)spectro in vibrational bands only
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