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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 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 BeN+ LiN BeN BN BN+ NH NH+ 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 CCH2 ZnCH2 HCCN C3O CH3COCH3 Select a species by entering a chemical formula.
Rules for chemical formula
Enter a sequence of element symbols followed by numbers
to specify the amounts of desired elements (e.g., C6H6).
Elements may be in any order.
If only one of a given atom is desired, you may omit
the number after the element symbol.
Parentheses may be used to group atoms.
Multiple specifications for an atom will be added.
This means that CH3(CH2)4CH3 will be
treated the same as C6H14.
A comma delimited list of several species may be entered.
Ions are indicated by placing + or - at the end of the formula (CH3+, BF4-, CO3--)
Species in the CCCBDB
Mostly atoms with atomic number less than than 36 (Krypton), except for most of the transition metals.
See section I.B.1 for a periodic table view.
Six or fewer heavy atoms and twenty or fewer total atoms.
Versions 8 and higher have a few substituted benzenes with more than six heavy atoms.
Versions 12 and higher have bromine-containing molecules.