## III.F.2. |

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

semi-empirical | AM1 | s1c1o |
---|---|---|

composite | G1 | s1c1e |

G2MP2 | s1c1e | |

G2 | s1c1e | |

G3 | s1c1e | |

G3B3 | s1c1e | |

G3MP2 | s1c1e | |

G4 | s1c1e | |

CBS-Q | s1c1e |

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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

hartree fock | HF | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1o | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov |

density functional | LSDA | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||

SVWN | s1c1ov s2c1ov | s1c1o s2c1ov | s1c1o s2c1ov | ||||||||||||||||

BLYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||

B1B95 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||

B3LYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1o | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||

B3LYPultrafine | s1c1ov | s1c1ov | s1c1ov | ||||||||||||||||

B3PW91 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||

mPW1PW91 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||

M06-2X | s1c1ov s2c1ov | ||||||||||||||||||

PBEPBE | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | ||

PBEPBEultrafine | s1c1ov | ||||||||||||||||||

PBE1PBE | s1c1ov s2c1ov | ||||||||||||||||||

HSEh1PBE | s1c1ov s2c1ov | ||||||||||||||||||

TPSSh | s1c1ov s2c1ov | s1c1o s2c1ov | |||||||||||||||||

Moller Plesset perturbation | MP2 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o | s1c1ov | s1c1ov | |||

MP2=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||||||||

MP3 | s1c1ov | s1c1ov s2c1ov | |||||||||||||||||

MP3=FULL | s1c1ov s2c1ov | s1c1ov s2c1ov | |||||||||||||||||

MP4 | s1c1ov | ||||||||||||||||||

B2PLYP | s1c1ov s2c1ov | s1c1ov s2c1ov | |||||||||||||||||

B2PLYP=FULLultrafine | s1c1ov | ||||||||||||||||||

Configuration interaction | CID | s1c1ov | |||||||||||||||||

CISD | s1c1ov | ||||||||||||||||||

Quadratic configuration interaction | QCISD | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||||||||||

Coupled Cluster | CCD | s1c1ov |

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

hartree fock | HF | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov |

density functional | B1B95 | s1c1ov | s1c1ov | ||||

B3LYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |

Moller Plesset perturbation | MP2 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov |

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* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | |

MP2FC// B3LYP/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | ||

MP2FC// MP2FC/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | |

MP4// HF/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | |||

MP4// B3LYP/6-31G* | s1c1e | s1c1e | s1c1e | ||||

MP4// MP2/6-31G* | s1c1e | s1c1e | s1c1e | ||||

Coupled Cluster | CCSD// HF/6-31G* | s1c1e | s1c1e | s1c1e | |||

CCSD(T)// HF/6-31G* | s1c1e | s1c1e | s1c1e | ||||

CCSD// B3LYP/6-31G* | s1c1e | s1c1e | |||||

CCSD(T)// B3LYP/6-31G* | s1c1e | s1c1e | |||||

CCSD(T)//B3LYP/6-31G(2df,p) | s1c1e | s1c1e | |||||

CCSD// MP2FC/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | |

CCSD(T)// MP2FC/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e |

semi-empirical | AM1 | s1c1t2 |
---|---|---|

PM3 | s1c1t2 |

3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|

hartree fock | HF | s1c1t2 | s1c1t2 | s1c1t2 | s1c1t1 |

density functional | B3LYP | s1c1t2 | s1c1t2 | s1c1t1 | s1c1t1 |

Moller Plesset perturbation | MP2 | s1c1t2 | s1c1t1 | s1c1t1 |