## III.F.2. |

# Completed calculations for Mg(OH)_{2} (Magnesium dihydroxide)

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.

composite | G1 | c2e |
---|---|---|

G2MP2 | c2e | |

G2 | c2e | |

G3 | c2e | |

G3B3 | c2dnf c3e | |

G4 | c2e | |

CBS-Q | c2e 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 | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2dnf c3o | c2dnf c3ov | c2ov c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2dnf c3ov | c2dnf c3ov |

density functional | LSDA | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3ov | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||

SVWN | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||||

BLYP | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3ov | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||

B1B95 | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | c2ov c3o | |||

B3LYP | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2ov c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |

B3LYPultrafine | c2ov c3o | c2ov | ||||||||||||||||

B3PW91 | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2o c3o | c2ov c3o | c2ov c3o | |||||

mPW1PW91 | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||

M06-2X | c2ov c3o | c2dnf c3ov | c1ov c2ov c3o | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3ov | c2ov c3o | c2ov c3ov | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3o | c2ov c3o | c2ov c3ov | |||

PBEPBE | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3ov | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | |||

PBE1PBE | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||

HSEh1PBE | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3o | c2dnf c3o | c2o c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||

TPSSh | c2ov | c2ov | c1ov c2ov c3o | c2ov | ||||||||||||||

wB97X-D | c1ov c2ov c3ov | c1o c2ov c3o | c1ov c2o c3o | c1o c2ov c3o | c1ov c2ov c3ov | c1ov c2o c3o | c1o c2ov c3o | c1ov c2ov c3o | ||||||||||

B97D3 | c1ov c2o c3ov | c1o c2ov c3o | c1o c2o c3o | c1o c2ov c3o | c1o 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 | ||

Moller Plesset perturbation | MP2 | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c1o c2ov c3o | c2dnf c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o |

MP2=FULL | c2ov c3o | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2dnf c3ov | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2dnf c3ov | |

MP3 | c2ov c3o | c2o | ||||||||||||||||

MP3=FULL | c2ov | c2ov | ||||||||||||||||

MP4 | c2dnfv c3ov | c2ov c3o | c2ov c3o | c2ov c3o | ||||||||||||||

Configuration interaction | CID | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | ||||||||||||

CISD | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov 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 | ||

Quadratic configuration interaction | QCISD | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||

QCISD(T) | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2ov c3o | c2ov c3o | ||||||||||||

Coupled Cluster | CCD | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | |||

CCSD | c2ov c3o | c2ov c3o | c2ov c3o | |||||||||||||||

CCSD(T) | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2ov c3o | c2dnf c3o | ||||||||||

CCSD(T)=FULL | c2ov c3o | c2ov c3o | c2ov c3o | c2dnf c3o | c2dnf c3o | c2ov c3o | c2dnf c3o | 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 |

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

hartree fock | HF | c2dnf c3ov | c2dnf c3ov | c2dnf c3ov | c2dnf c3o | c2ov c3ov | c2dnf c3ov |

density functional | B3LYP | c2dnf c3ov | c2ov c3o | c2dnf c3ov | c2dnf c3o | c2dnf c3ov | c2dnf c3ov |

Moller Plesset perturbation | MP2 | c2dnf c3ov | c2ov c3o | c2dnf c3ov | c2ov c3o | c2dnf c3ov | c2dnf c3ov |