## III.F.2. |

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

semi-empirical | AM1 | s1c1ov s2c1o s2c2ov |
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PM3 | s1c1ov s2c1o s2c2ov | |

composite | G1 | s1c1e s2c1e s2c2e |

G2MP2 | s1c1e s2c1e s2c2e | |

G2 | s1c1e s2c1e s2c2e | |

CBS-Q | s1c1e s2c1e s2c2e |

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-pVTZ | aug-cc-pVTZ | ||
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hartree fock | HF | s1c1ov s2c1ov s2c2dnfv | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||

ROHF | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | ||||

density functional | LSDA | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | |||

SVWN | s1c1o s2c1o s2c2o | s1c1o s2c1o s2c2o | s1c1o s2c1o s2c2o | |||||||||||

BLYP | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c2ov | |||||

B1B95 | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | ||||

B3LYP | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | |||

B3LYPultrafine | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | ||||||||||||

B3PW91 | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | ||||

mPW1PW91 | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | ||||

M06-2X | s1c1ov s2c1o s2c2ov | |||||||||||||

PBEPBE | s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | ||||

PBE1PBE | s1c1ov s2c1o s2c2ov | |||||||||||||

HSEh1PBE | s1c1o s2c1o s2c2ov | |||||||||||||

TPSSh | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | ||||||||||||

Moller Plesset perturbation | MP2 | s1c1ov s2c1ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||

MP2=FULL | s1c1ov s2c1ov s2c2dnfv | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||||

ROMP2 | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | |||||

MP3 | s1c1ov s2c1o s2c2ov | s1c1o s2c1o s2c2o | ||||||||||||

MP3=FULL | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | ||||||||||||

MP4 | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | |||||||||||

B2PLYP | s1c1o s2c1o s2c2o | s1c1ov s2c1ov s2c2ov | ||||||||||||

Configuration interaction | CID | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||||||||

CISD | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | |||||||||

Quadratic configuration interaction | QCISD | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | ||||

QCISD(T) | s1c1ov s2c2ov | |||||||||||||

Coupled Cluster | CCD | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | ||||

CCSD | s1c1ov s2c2ov | |||||||||||||

CCSD(T) | s1c1ov s2c2ov |

CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
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hartree fock | HF | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||

ROHF | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | |||

density functional | B3LYP | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | ||

Moller Plesset perturbation | MP2 | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||

ROMP2 | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov |

aug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | s2c2e |

Coupled Cluster | CCSD// MP2FC/6-31G* | s2c2e |

CCSD(T)// MP2FC/6-31G* | s2c2e |