National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
NIST Standard Reference Database 101
IIExperimental data
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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 Cl- Cl+ Li2 Li2+ Be2 Be2+ B2 B2+ BH BH- Al2 Al2+ BeC BC BC- BC+ C2 C2+ CH CH+ Si2+ Si2 SiC SiC+ Ge2 BeN BeN+ BN BN+ NH NH+ LiN LiN+ AlN+ AlN AlP CP+ PH PH+ SiP+ GaN AsH AsH+ GaAs CO CO+ O2+ OH+ LiO- LiO+ NO- O2 NS- PS- S2 S2+ SH+ SO SO+ ZnS Se2 Se2+ HSe+ SeO SeO+ CF- NF NF+ SiF- PF PF+ SF+ ClO+ NCl NCl+ PCl PCl+ SCl+ ScF AsF BH2- C2H+ CH2 CH2+ SiH2 SiH2+ NH2+ NCN CuCN BO2+ CCO HO2+ Li2S HCS- CF2 CF2+ HCF SiF2 SiF2+ HCCl CHBr CCH2 ZnCH2 HCCN CH3COCH3

Select a species by entering a chemical formula.

Rules for chemical formula

Species in the CCCBDB