## III.F.2. |

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

composite | G1 | c2e |
---|---|---|

G2MP2 | c2e | |

G2 | c2e | |

G3 | c2e | |

G3B3 | c2dnf c3e | |

G4 | c2e | |

CBS-Q | c2e c3e |

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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

hartree fock | HF | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2dnf c3o | c2dnf c3ov | c2ov c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2dnf c3ov | c2dnf c3ov |

density functional | LSDA | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3ov | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||

SVWN | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||||

BLYP | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3ov | c2dnf c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||

B1B95 | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | c2ov c3o | |||

B3LYP | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2ov c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |

B3LYPultrafine | c2ov c3o | c2ov | ||||||||||||||||

B3PW91 | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2o c3o | c2ov c3o | c2ov c3o | |||||

mPW1PW91 | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||

M06-2X | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3ov | c2ov c3o | c2ov c3ov | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3o | c2ov c3o | c2ov c3ov | |||

PBEPBE | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3ov | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | |||

PBE1PBE | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||

HSEh1PBE | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||

TPSSh | c2ov | c2ov | c2ov | |||||||||||||||

Moller Plesset perturbation | MP2 | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o |

MP2=FULL | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2dnf c3ov | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2dnf c3ov | |

MP3 | c2ov c3o | c2o | ||||||||||||||||

MP3=FULL | c2ov | c2ov | ||||||||||||||||

MP4 | c2dnfv c3ov | c2ov c3o | c2ov c3o | c2ov c3o | ||||||||||||||

Configuration interaction | CID | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | ||||||||||||

CISD | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | |||||||||||||

Quadratic configuration interaction | QCISD | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||

QCISD(T) | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | ||||||||||||

Coupled Cluster | CCD | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | |||

CCSD | c2ov c3o | c2ov c3o | c2ov c3o | |||||||||||||||

CCSD(T) | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2dnf c3o | ||||||||||

CCSD(T)=FULL | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | c3ov |

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

hartree fock | HF | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3o | c2ov c3ov | c2dnf c3ov |

density functional | B3LYP | c2dnf c3ov | c2ov c3o | c2dnf c3ov | c2dnf c3o | c2dnf c3ov | c2dnf c3ov |

Moller Plesset perturbation | MP2 | c2dnf c3ov | c2ov c3o | c2dnf c3ov | c2ov c3o | c2dnf c3ov | c2dnf c3ov |