III.D.9.

Calculated Excited Electronic State Energies

So far we have only a few excited state calculations. Mostly just diatomics with small singlet triplet gaps:
B^- Al^- Li₂ Be₂ B₂ Al₂ BC^- BC⁺ C₂ C₂⁺ CH Si₂ SiC Ge₂ BeN BeN⁺ BN NH LiN AlN CP⁺ PH SiP⁺ OH⁺ LiO^- LiO⁺ NO^- O₂ NS^- PS^- S₂ SH⁺ SO ZnS Se₂ HSe⁺ SeO CF^- NF PF SF⁺ ClO⁺ NCl PCl SCl⁺ AsF C₂H⁺ CH₂ SiH₂ NH₂⁺ BO₂⁺ CCO HO₂⁺ HCS^- CF₂ HCF SiF₂ 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.
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Multiple specifications for an atom will be added. This means that CH3(CH2)4CH3 will be treated the same as C6H14.
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Species in the CCCBDB

Mostly atoms with atomic number less than than 18 (Argon). A few have Se or Br.
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.