## III.F.2. |

# Completed calculations for BN^{+} (boron nitride 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 | s1ov |
---|---|---|

composite | G1 | s1e |

G2MP2 | s1e | |

G2 | s1e | |

G3 | s1e | |

G3B3 | s1e | |

G4 | s1e | |

CBS-Q | s1e |

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 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov |

density functional | SVWN | s1ov | s1ov | s1ov | s1ov | ||||||||||||||

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

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

B3LYP | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |

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

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

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

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

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

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

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

TPSSh | s1ov | s1ov | s1ov | s1ov | |||||||||||||||

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

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 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov |

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

MP3 | s1ov | s1o | |||||||||||||||||

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

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

B2PLYP | s1ov | s1ov | |||||||||||||||||

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

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

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 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||||

QCISD(T) | s1o | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||||||||

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

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

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

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 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov |

density functional | B3LYP | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov |

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

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

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

MP2FC// MP2FC/6-31G* | s1e | ||

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

CCSD// MP2FC/6-31G* | s1e | ||

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