## III.F.2. |

# Completed calculations for CH_{4}^{+} (Methane cation)

Methods and basis sets for which an energy has been calculated.
"e" indicates just an energy has been calculated.
"o" indicates an optimized geometry. "v" indicates vibrational frequencies.
"s" followed by a number indicates completed calculations for different states (for example s1ov).
"c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.

semi-empirical | AM1 | c2o c3ov |
---|---|---|

PM3 | c2o c3ov | |

composite | G1 | c1e c3e |

G2MP2 | c1e c3e | |

G2 | c3e | |

G3 | c3e | |

G3B3 | c3e | |

G4 | c1e c2e | |

CBS-Q | 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 | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c1ov c2ov | c2o c3o | c2o c3o | c2o c3o | c2ov c3o | c2o c3o | c1ov | c2o c3o | c2o c3o | c2o c3o | c2o c3o | c2o c3o | c2o c3o |

density functional | LSDA | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | |

SVWN | c1o | c1o | c1o | c1o | ||||||||||||||

BLYP | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c1o c2ov c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | ||||||

B1B95 | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o | |||

B3LYP | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c1o | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | |

B3LYPultrafine | c2o c3ov | c1o | ||||||||||||||||

B3PW91 | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | ||||||

mPW1PW91 | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | ||||||

M06-2X | c1o c2ov c3ov | c1o | ||||||||||||||||

PBEPBE | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | ||||

PBE1PBE | c1o | |||||||||||||||||

HSEh1PBE | c1o | c1o | c1o | c1o | ||||||||||||||

TPSSh | c1o c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||||||||

wB97X-D | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2ov c3ov | ||||||||||

B97D3 | c1o c2ov c3ov | c1o c2ov c3ov | c1o c2o c3o | c1o c2ov c3ov | c1o c2ov c3ov | |||||||||||||

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 | ||

Moller Plesset perturbation | MP2 | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c1ov c2ov c3ov | c2o c3o | c2o c3o | c1ov c2ov c3ov | c2o c3o | c2o c3ov | c1ov | c2o c3o | c2o c3o | c2o c3o | c2o c3o | c2o c3o | c2o c3o |

MP2=FULL | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3o | c2o c3o | c2o c3ov | c2o c3o | c2o c3ov | c2o c3o | c2o c3o | c2o c3o | c2o c3o | ||||

MP3 | c2o c3ov | c1ov c2o | ||||||||||||||||

MP3=FULL | c1ov c2ov | c1ov c2o | ||||||||||||||||

MP4 | c2o c3ov | c2o c3ov | c2o c3o | |||||||||||||||

B2PLYP | c1o | c1ov c2ov | ||||||||||||||||

Configuration interaction | CID | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | ||||||||||||

CISD | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | |||||||||||||

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 | ||

Quadratic configuration interaction | QCISD | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3o | c2o c3o | c2o c3ov | c2o c3o | c2o c3o | c2o c3o | c2o c3o | ||||||

QCISD(T) | c2o c3ov | c2o c3o | c2o c3o | c2o c3o | c2o c3o | |||||||||||||

Coupled Cluster | CCD | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3o | c2o c3o | c2o c3ov | c2o c3o | c2o c3ov | c2o c3o | c2o c3o | c2o c3o | c2o c3o | ||||

CCSD | c2o c3ov | |||||||||||||||||

CCSD(T) | c2o c3o | c2o c3o | c2o c3o | c2o c3o | ||||||||||||||

CCSD(T)=FULL | c2o c3ov | c2o c3o | c2o c3o | c2o c3o | c2o c3o | |||||||||||||

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 |

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

hartree fock | HF | c2o c3ov | c2o c3o | c2o c3ov | c2o c3o | c2o c3ov | c2o c3ov |

density functional | B3LYP | c2o c3ov | c2o c3ov | c2o | c2o c3ov | c2o c3ov | c2o c3ov |

Moller Plesset perturbation | MP2 | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov | c2o c3ov |

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

Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | c1e | |

MP2FC// MP2FC/6-31G* | c3e | ||

Coupled Cluster | CCSD(T)// B3LYP/6-31G* | c1e | |

CCSD// MP2FC/6-31G* | c3e | ||

CCSD(T)// MP2FC/6-31G* | c3e |