## III.F.2. |

# Completed calculations for PH (phosphorus monohydride)

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 | s1o s2ov |
---|---|---|

PM3 | s2ov | |

composite | G1 | s1e s2e |

G2MP2 | s1e s2e | |

G2 | s1e s2e | |

G3 | s1e s2e | |

G3B3 | s1e s2e | |

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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

hartree fock | HF | s1ov s2ov | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | s2ov | s2ov | s3o | s2ov |

ROHF | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s3o | s3o | |||||||||||

density functional | LSDA | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s3o | s3o | ||||

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

BLYP | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s2ov | s1ov s2ov | s1ov s2ov | s3o | s3o | |||||||

B1B95 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | s2ov | s2ov | s3o | s3o | |||

B3LYP | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | s2ov | s2ov | s3o | s2ov | ||

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

B3PW91 | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s3o | s3o | ||||||

mPW1PW91 | s2ov | s1ov s2ov | s2ov | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s2ov | s1ov s2ov | s1ov s2ov | s3o | s3o | |||||||

M06-2X | s1ov s2ov | s1ov s2ov | s3o | s3o | |||||||||||||||||

PBEPBE | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s2ov | s3o | s2o | |||

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

HSEh1PBE | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s3o | s3o | |||||||||||||||

TPSSh | s1ov s2ov | s1ov s2ov | s1ov s3ov | s1ov s2ov | |||||||||||||||||

wB97X-D | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||||||

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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | ||

Moller Plesset perturbation | MP2 | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov s3ov | s1ov s2ov | s1ov s2ov | s1ov s2ov s3ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s3o | s1o s2ov | |

MP2=FULL | s2ov | s1ov s2ov | s2ov | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | s1o s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov s3ov | s2ov | s3o | s1o s2ov | |||

PMP2 | s1o | s1o | |||||||||||||||||||

MP3 | s2ov | s1o s2o | s3o | s3o | |||||||||||||||||

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

MP4 | s1ov s2ov | s1ov s2ov | s1ov | s2ov | s1ov | s3o | s3o | ||||||||||||||

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

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

CISD | s1o s2ov | s2ov | s2ov | s1ov s2ov | s1o | s2ov | s1ov | ||||||||||||||

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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | ||

Quadratic configuration interaction | QCISD | s1ov s2ov | s2ov | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | s1ov s2ov | s3o | s1o s2ov | |||||||

QCISD(T) | s1ov s2ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s2ov | s2ov | s3o | s3o | |||||||||||

Coupled Cluster | CCD | s1ov s2ov | s2ov | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s2ov | s1ov s2ov | s1ov s2ov | s2ov | s2ov | s3o | s3o | |||||

CCSD | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s3o | s3o | |||||||||||||

CCSD(T) | s1ov s2ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s1o s2ov | s2ov | s2ov | s3o | s2ov | ||||||||||

CCSD(T)=FULL | s2ov | s1o s2ov | s2ov | s3o | s2ov | ||||||||||||||||

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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z |

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 | B1B95 | s1ov | s1ov | ||||

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

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

6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|

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

MP2FC// B3LYP/6-31G* | s1e | s1e | s1e | s1e | s1e | |

MP2FC// MP2FC/6-31G* | s1e | s1e | s1e | s1e | s2e | |

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

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

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

Coupled Cluster | CCSD// HF/6-31G* | s1e | s1e | s1e | s1e | s1e |

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

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

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

CCSD(T)//B3LYP/6-31G(2df,p) | s1e | |||||

CCSD// MP2FC/6-31G* | s1e | s1e | s1e | s1e | s2e | |

CCSD(T)// MP2FC/6-31G* | s1e | s1e | s1e | s1e | s2e |