National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release
NIST Standard Reference Database 101
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IIExperimental data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.9.

Calculated Excited Electronic State Energies

So far we have only a few excited state calculations. Mostly just diatomics with small singlet triplet gaps:
B B- Al- Sc C- C Si N S F+ Cl+ Cl- He Ne Li2+ Li2 Be2+ Be2 B2+ B2 BH BH- Al2 Al2+ AlGa BeC BC- BC BC+ CH C2 C2+ CH+ BSi Si2+ Si2 SiC+ SiC Ge2 SiGe GeC BeN BN BN+ NH NH+ LiN+ N2 BeN+ LiN MgN AlN AlN+ CP+ PH+ AlP PH LiP BP SiP+ GaN GaP AsH AsH+ GaAs LiO- LiO+ O2 O2+ OH+ CO CO+ NO- HS+ PS- S2+ SO NS- S2 SO+ ZnS Se2+ HSe+ SeO Se2 SeO+ NF+ CF- NF SiF- PF+ PF SF+ NCl ClO+ NCl+ PCl SCl+ PCl+ ScF AsF BH2- CH2+ C2H+ CH2 SiH2 SiH2+ NH2+ NCN CuCN CCO BO2+ HO2+ HCS- Li2S HSO+ CF2 CF2+ HCF SiF2+ SiF2 HCCl CBr2 CHBr C4 CCH2 ZnCH2 HCCN C3O C2H4 CH3COCH3

Select a species by entering a chemical formula.

Rules for chemical formula

Species in the CCCBDB