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- C Si N Li2 Be2 B2 BH- Al2 BC BC- BC+ C2 C2+ CH Si2 SiC Ge2 BeN BeN+ BN NH LiN AlN CP+ PH SiP+ GaN AsH CO OH+ LiO- LiO+ NO- O2 NS- PS- S2 SH+ SO ZnS Se2 HSe+ SeO CF- NF SiF- PF SF+ ClO+ NCl PCl SCl+ AsF BH2- C2H+ CH2 SiH2 NH2+ NCN BO2+ CCO HO2+ HCS- CF2 HCF SiF2 HCCl CHBr CCH2 ZnCH2 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.
- To specify one or more of a given atom, use a
question mark (?) after the element symbol.
- To specify any number (including zero) of given
element, use an asterisk (*) after the element symbol.
- 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.