## III.F.2. |

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

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

composite | G1 | s1e s2e |

G2MP2 | s1e s2e | |

G2 | s1e s2e | |

G3 | s1e s2e | |

G3B3 | s1e s2e | |

G3MP2 | s1e | |

G4 | s1e s2e | |

CBS-Q | s1e s2e |

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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

hartree fock | HF | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | ||

ROHF | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | |||||||||

density functional | LSDA | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | |||

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

BLYP | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||

B1B95 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | ||||

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

B3LYPultrafine | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||

B3PW91 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||

mPW1PW91 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | ||||

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

PBEPBE | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | |||

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

PBE1PBE | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||

HSEh1PBE | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov | |||||

TPSSh | s1ov s2ov | s1ov s2ov | ||||||||||||||||||||||

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

MP2=FULL | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2o | s1ov | s1ov | s1ov | ||

ROMP2 | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | ||||||||||

MP3 | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||

MP3=FULL | s1ov s2ov | s1ov s2ov | ||||||||||||||||||||||

MP4 | s1ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | |||||

MP4=FULL | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||

Configuration interaction | CID | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||

CISD | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||

Quadratic configuration interaction | QCISD | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | |||

QCISD(T) | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov | |||||

QCISD(TQ) | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||

Coupled Cluster | CCD | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov | ||||

CCSD | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | |||||||||||

CCSD=FULL | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||

CCSD(T) | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | ||

CCSD(T)=FULL | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov |

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

hartree fock | HF | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov |

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

SVWN | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |

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

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

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

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

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

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

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

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

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

PBE1PBE | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |

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

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

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

MP3 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |

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

MP4=FULL | s1o | s1o | s1o | s1o | s1o | s1o | |

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

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

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

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

QCISD(TQ) | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |

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

CCSD=FULL | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |

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

CCSD(T)=FULL | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov |

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 | s1e | s1e | |

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

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

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

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