## III.F.2. |

# Completed calculations for BC^{+} (boron monocarbide 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 | s2ov |
---|---|---|

composite | G1 | s1e s2e |

G2MP2 | s1e s2e | |

G2 | s2e | |

G3 | s2e | |

G3B3 | s2e | |

G4 | s1e s2e | |

CBS-Q | s2e |

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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

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

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

SVWN | s1ov s2ov | s1o s2o | s1ov s2ov | s1ov s2ov | |||||||||||||||

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

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

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

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

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

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

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

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

PBE1PBE | s1ov s2ov | ||||||||||||||||||

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

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

wB97X-D | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | |||||||||||

B97D3 | s1ov s2ov | s1ov s2ov | s1o s2o | s1ov s2ov | s1ov s2ov | ||||||||||||||

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 | cc-pV(T+d)Z | ||

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

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

MP3 | s2ov | s1o s2o | |||||||||||||||||

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

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

B2PLYP | s1ov s2ov | s1ov s2ov | |||||||||||||||||

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

CISD | s2ov | s2ov | s2ov | s2ov | s2ov | ||||||||||||||

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 | cc-pV(T+d)Z | ||

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

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

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

CCSD | s2ov | ||||||||||||||||||

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

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

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 | cc-pV(T+d)Z |

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

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

density functional | B3LYP | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov |

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

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

Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | s1e | |

MP2FC// MP2FC/6-31G* | s2e | ||

Coupled Cluster | CCSD(T)// B3LYP/6-31G* | s1e | |

CCSD// MP2FC/6-31G* | s2e | ||

CCSD(T)// MP2FC/6-31G* | s2e |