Reference Label | Details |
---|---|

Ruscic W1RO | W1RO calculation |

Ruscic G4 | G4 calculation |

Ruscic CBS-n | CBS-Q, CBS-QB3, CBS-APNO calculations |

Ruscic G3X | G3X calculations; B3LYP/6-31G(2df,p) frequencies are scaled by 0.9854/0.9806*0.9614 = 0.9661 (see Scott 1996 and Curtiss 2001 G3X; Curtiss zpe factor: 0.9854, Scott 1996 B3LYP/6-31G(d) zpe factor: 0.9806, fundamental factor: 0.9614) |