## III.F.2. |

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

semi-empirical | AM1 | s1ov |
---|---|---|

PM3 | s1ov | |

composite | G1 | s1e |

G2MP2 | s1e | |

G2 | s1e | |

G3 | s1e | |

G3B3 | s1e | |

G3MP2 | s1e | |

G4 | s1e | |

CBS-Q | s1e |

STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 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 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov |

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

SVWN | s1ov s2ov | s1ov s2o | s1ov s2ov | ||||||||||||||||

BLYP | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||

B1B95 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||

B3LYP | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |

B3LYPultrafine | s1ov | s1ov | |||||||||||||||||

B3PW91 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||

mPW1PW91 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||

M06-2X | s1ov s2ov | ||||||||||||||||||

PBEPBE | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||

PBE1PBE | s1ov s2ov | ||||||||||||||||||

HSEh1PBE | s1ov | ||||||||||||||||||

TPSSh | s1ov | s1ov | |||||||||||||||||

Moller Plesset perturbation | MP2 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1o |

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

MP3 | s1ov | s1o | |||||||||||||||||

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

MP4 | s1ov | s1ov | s1ov | s1ov | |||||||||||||||

B2PLYP | s1ov s2ov | s1ov | |||||||||||||||||

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

CISD | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||||||||||

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

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

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

CCSD | s1ov | ||||||||||||||||||

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

CCSD(T)=FULL | s1ov |

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

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

density functional | B3LYP | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov |

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

cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|

Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | s1e | |

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

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

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

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