Calculated Excited Electronic State EnergiesSo 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
- 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. Exception: Versions 8 and higher have a few substituted benzenes with more than six heavy atoms. Versions 12 and higher have bromine-containing molecules.