National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page


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 F+ Cl- Cl+ Li2 Li2+ Be2 Be2+ B2 B2+ BH BH- Al2 Al2+ AlGa BeC BC BC- BC+ C2 C2+ CH CH+ BSi Si2+ Si2 SiC SiC+ Ge2 BeN BeN+ BN BN+ NH NH+ LiN LiN+ AlN+ AlN AlP BP CP+ PH PH+ SiP+ GaN GaP AsH AsH+ GaAs CO CO+ O2+ OH+ LiO- LiO+ NO- O2 NS- PS- S2 S2+ HS+ 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 CBr2 CCH2 ZnCH2 HCCN C3O CH3COCH3

Select a species by entering a chemical formula.

Rules for chemical formula

Species in the CCCBDB