## III.F.2. |

See the Calculated Energies page (section III.A.1) for more calculated properties.

semi-empirical | AM1 | s1o s3ov |
---|---|---|

PM3 | s3ov | |

composite | G1 | s1e s3e |

G2MP2 | s1e s3e | |

G2 | s1e s3e | |

G3 | s1e s3e | |

G3B3 | s1e s3e | |

G3MP2 | s1e | |

G4 | s1e s3e | |

CBS-Q | s1e s3e |

STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

hartree fock | HF | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov |

ROHF | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||||||

density functional | LSDA | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s3ov | s1ov s3ov | s3ov | s3ov | s1ov | ||

BLYP | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov | s1ov | ||||||

B1B95 | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s3ov | s1ov s3ov | s3ov | s3ov | s1ov | |||

B3LYP | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov | |

B3LYPultrafine | s1ov s3ov | s1ov s3ov | ||||||||||||||||||

B3PW91 | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov | s1ov | ||||||

mPW1PW91 | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov | s1ov | ||||||

M06-2X | s1ov | |||||||||||||||||||

PBEPBE | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov | s1ov s3ov | s1ov s3ov | s3ov | s1ov | s1ov | s3ov | s1ov | ||

PBEPBEultrafine | s1ov | |||||||||||||||||||

PBE1PBE | s1ov s3ov | |||||||||||||||||||

TPSSh | s1ov s3ov | s1ov s3ov | ||||||||||||||||||

Moller Plesset perturbation | MP2 | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov | |

MP2=FULL | s3ov | s1ov s3ov | s3ov | s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov | s3ov | s1ov | ||||

PMP2 | s1o | s1o | ||||||||||||||||||

MP3 | s1ov s3ov | s1o s3o | ||||||||||||||||||

MP3=FULL | s1ov s3ov | s1ov s3ov | ||||||||||||||||||

MP4 | s1ov s3ov | s1ov s3ov | s1o | s3ov | ||||||||||||||||

B2PLYP | s1ov s3ov | |||||||||||||||||||

Configuration interaction | CID | s3ov | s3ov | s3ov | s1ov s3ov | s1ov s3ov | s1ov | s1ov | ||||||||||||

CISD | s1o s3ov | s3ov | s3ov | s1ov s3ov | s1o | s3ov | s1ov | s1ov | ||||||||||||

Quadratic configuration interaction | QCISD | s1ov s3ov | s3ov | s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s3ov | s1ov s3ov | s1ov s3ov | s1ov | |||||||

QCISD(T) | s1ov s3ov | s1ov | s1ov | s1ov | s1ov s3ov | s1ov s3ov | s3ov | s3ov | s1ov | |||||||||||

Coupled Cluster | CCD | s1ov s3ov | s3ov | s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s3ov | s3ov | s1ov s3ov | s1ov s3ov | s3ov | s3ov | s1ov | |||||

CCSD | s1ov s3ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||||||||

CCSD(T) | s1ov | s1ov s3ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s3ov | s1ov s3ov | s3ov | s1ov s3ov | s1ov | ||||||||

CCSD(T)=FULL | s3ov | s1ov |

CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
---|---|---|---|---|---|---|---|

hartree fock | HF | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov |

density functional | B1B95 | s1ov | s1ov | ||||

B3LYP | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | |

Moller Plesset perturbation | MP2 | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov | s1ov s3ov |

6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|

Moller Plesset perturbation | MP2FC// HF/6-31G* | s1e | s1e | s1e | s1e | s1e | s1e |

MP2FC// B3LYP/6-31G* | s1e | s1e | s1e | s1e | s1e | s1e | |

MP2FC// MP2FC/6-31G* | s1e | s1e | s1e | s1e | s3e | s1e | |

MP4// HF/6-31G* | s1e | s1e | s1e | ||||

MP4// B3LYP/6-31G* | s1e | s1e | s1e | ||||

MP4// MP2/6-31G* | s1e | s1e | s1e | s1e | |||

Coupled Cluster | CCSD// HF/6-31G* | s1e | s1e | s1e | s1e | s1e | s1e |

CCSD(T)// HF/6-31G* | s1e | s1e | s1e | s1e | s1e | s1e | |

CCSD// B3LYP/6-31G* | s1e | s1e | s1e | s1e | s1e | ||

CCSD(T)// B3LYP/6-31G* | s1e | s1e | s1e | s1e | s1e | ||

CCSD(T)//B3LYP/6-31G(2df,p) | s1e | s1e | |||||

CCSD// MP2FC/6-31G* | s1e | s1e | s1e | s1e | s1e | ||

CCSD(T)// MP2FC/6-31G* | s1e | s1e | s1e | s1e | s3e | s1e |