## III.F.2. |

# Completed calculations for CH_{3}COCH_{3} (Acetone)

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 | s1c1o |
---|---|---|

composite | G1 | s1c1e |

G2MP2 | s1c1e | |

G2 | s1c1e | |

G3 | s1c1e | |

G3B3 | s1c1e | |

G3MP2 | s1c1e | |

G4 | s1c1e | |

CBS-Q | s1c1e |

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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

hartree fock | HF | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov |

density functional | LSDA | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||

SVWN | s1c1ov s2c1ov | s1c1o s2c1ov | s1c1o s2c1ov | s1c1o s2c1ov s1c2ov | |||||||||||||||

BLYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||

B1B95 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | ||||

B3LYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1o | s1c1ov | s1c1ov | s1c1o s2c1ov | s1c1ov | s1c1ov | |

B3LYPultrafine | s1c1ov | s1c1ov | s1c1ov | ||||||||||||||||

B3PW91 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||

mPW1PW91 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||

M06-2X | s1c1ov s2c1ov s1c2ov | s1c1ov s2c1ov | |||||||||||||||||

PBEPBE | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | s1c1o | ||

PBEPBEultrafine | s1c1ov | ||||||||||||||||||

PBE1PBE | s1c1ov s2c1ov | ||||||||||||||||||

HSEh1PBE | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1o s2c1ov | s1c1o s2c1ov | |||||||||||||||

TPSSh | s1c1ov s2c1ov | s1c1o s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | |||||||||||||||

wB97X-D | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | |||||||||||

B97D3 | s1c1ov s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1o s1c2o | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | ||||||||||||||

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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | ||

Moller Plesset perturbation | MP2 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1o | s1c1o s2c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |

MP2=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||||||||

MP3 | s1c1ov | s1c1ov s2c1ov | |||||||||||||||||

MP3=FULL | s1c1ov s2c1ov | s1c1ov s2c1ov | |||||||||||||||||

MP4 | s1c1ov | ||||||||||||||||||

B2PLYP | s1c1ov s2c1ov | s1c1ov s2c1ov | |||||||||||||||||

B2PLYP=FULLultrafine | s1c1ov | ||||||||||||||||||

Configuration interaction | CID | s1c1ov | |||||||||||||||||

CISD | s1c1ov | ||||||||||||||||||

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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | ||

Quadratic configuration interaction | QCISD | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||||||||||

Coupled Cluster | CCD | s1c1ov | |||||||||||||||||

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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ |

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

hartree fock | HF | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov |

density functional | B1B95 | s1c1ov | s1c1ov | ||||

B3LYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |

Moller Plesset perturbation | MP2 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov |

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

Moller Plesset perturbation | MP2FC// HF/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | |

MP2FC// B3LYP/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | ||

MP2FC// MP2FC/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | |

MP4// HF/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | |||

MP4// B3LYP/6-31G* | s1c1e | s1c1e | s1c1e | ||||

MP4// MP2/6-31G* | s1c1e | s1c1e | s1c1e | ||||

Coupled Cluster | CCSD// HF/6-31G* | s1c1e | s1c1e | s1c1e | |||

CCSD(T)// HF/6-31G* | s1c1e | s1c1e | s1c1e | ||||

CCSD// B3LYP/6-31G* | s1c1e | s1c1e | |||||

CCSD(T)// B3LYP/6-31G* | s1c1e | s1c1e | |||||

CCSD(T)//B3LYP/6-31G(2df,p) | s1c1e | s1c1e | |||||

CCSD// MP2FC/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | |

CCSD(T)// MP2FC/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e |

## Barriers to internal rotation or inversion

semi-empirical | AM1 | s1c1t2 |
---|---|---|

PM3 | s1c1t2 |

3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|

hartree fock | HF | s1c1t2 | s1c1t2 | s1c1t2 | s1c1t1 |

density functional | B3LYP | s1c1t2 | s1c1t2 | s1c1t1 | s1c1t1 |

3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||

Moller Plesset perturbation | MP2 | s1c1t2 | s1c1t1 | s1c1t1 | |

3-21G | 6-31G* | 6-31+G** | cc-pVTZ |