## III.F.2. |

# Completed calculations for NH_{2}CONH_{2} (Urea)

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 | c1o c2o c3o |
---|---|---|

PM3 | c1ov c2ov c3o | |

composite | G1 | c1e c2e c3e |

G2MP2 | c1e c2e c3e | |

G2 | c1e c2e c3e | |

G3 | c1e c2e c3e | |

G3B3 | c1e c2e c3e | |

G3MP2 | c1e | |

G4 | c1e c2e c3e | |

CBS-Q | c1e 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

hartree fock | HF | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c3o | c1ov c2ov c3o | c1ov c2o c3o | c3o | c1ov |

density functional | LSDA | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov | |||

SVWN | c1ov c2ov c3ov | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | ||||||||

BLYP | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c3o | c3o | c1ov | ||||

B1B95 | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov | ||||

B3LYP | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c3o | c1ov c2o c3o | c2ov c3o | c3o | c1ov | |

B3LYPultrafine | c3ov | c1ov c2ov c3o | c3o | c3o | c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | ||||||||||

B3PW91 | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c3o | c1ov c3o | c1ov | ||||

mPW1PW91 | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov | ||||

M06-2X | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | |||||

PBEPBE | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov | |||

PBEPBEultrafine | c3o | c1ov c2ov c3o | c3o | c3o | c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | ||||||||||

PBE1PBE | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | |||||

HSEh1PBE | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1o c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | |||||

TPSSh | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | |||||||

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

B97D3 | c1ov c2o | c1ov c2ov | c1o c2o | c1ov c2ov | c1ov c2ov | |||||||||||||||

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(T+d)Z | ||

Moller Plesset perturbation | MP2 | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c3o | c1ov c2ov c3o | c1ov c2ov c3o | c3o | c1ov | |

MP2=FULL | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c3o | c1ov c2ov c3o | c1ov c2ov c3o | c3o | |||

MP3 | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | |||||||||||||||

MP3=FULL | c3o | c3o | c3o | c1ov c2ov c3o | c3o | c1ov c2ov c3o | c3o | c3o | c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c3o | c3o | ||||||

MP4 | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | ||||||||||||

MP4=FULL | c1ov c2o c3o | c1ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1o c2o c3o | |||||||||||||

B2PLYP | c3o | c3o | c3o | c3ov | c1ov c3o | c3o | c3o | c3o | c3o | c1ov c3o | c3o | c3o | c1ov c3o | c3o | c1ov c3o | |||||

B2PLYP=FULL | c3o | c3o | c3o | c3ov | c3o | c3o | c3o | c3o | c3o | c3o | c3o | c3o | c3o | c3o | c3o | |||||

B2PLYP=FULLultrafine | c3o | c3o | c3o | c3ov | c1ov c3o | c3o | c3o | c3o | c3o | c3o | c3o | c3o | c3o | c3o | c3o | |||||

Configuration interaction | CID | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | ||||||||||||||

CISD | c1ov | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov 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) | 6-311+G(3df,2p) | 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 | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c2ov c3o | c1ov c2o c3o | |||||

QCISD(T) | c1ov c2ov c3o | c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2o c3o | |||||||||||||

QCISD(T)=FULL | c3o | c3o | c3o | c3o | c3o | c3o | c3o | |||||||||||||

QCISD(TQ) | c3o | c3o | c3o | c3o | c3o | |||||||||||||||

QCISD(TQ)=FULL | c3o | c3o | c3o | c3o | c3o | |||||||||||||||

Coupled Cluster | CCD | c1ov c2o c3o | c1ov c2o c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | |||||

CCSD | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c1ov c3o | c3o | c1ov c2ov c3o | c1ov c2o c3o | c3o | |||||||||||

CCSD=FULL | c1ov c2ov c3o | c1ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | c1ov c2ov c3o | |||||||||||||

CCSD(T) | c1ov c2ov c3o | c3o | c3o | c2ov c3o | c2ov c3o | c1ov c2ov c3o | c3o | c1ov c2ov c3o | c1o c2o c3o | c3o | ||||||||||

CCSD(T)=FULL | c2ov c3o | c1o c2o c3o | c1o c2ov c3o | c1ov c2ov c3o | c3o | c1ov 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) | 6-311+G(3df,2p) | 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 | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov |

density functional | B1B95 | c1ov | c1ov | ||||

B3LYP | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3o | c1ov c2ov c3ov | c1ov c2ov c3ov | |

wB97X-D | c3ov | c3o | c3ov | c3o | c3ov | c3ov | |

Moller Plesset perturbation | MP2 | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2ov c3o | c1ov c2o c3o | c1ov c2o c3o |

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* | c1e | c1e | c1e | c1e | c1e | |

MP2FC// B3LYP/6-31G* | c1e | c1e | c1e | c1e | c1e | ||

MP2FC// MP2FC/6-31G* | c1e | c1e | c1e | c1e | c1e | c1e | |

MP4// HF/6-31G* | c1e | c1e | c1e | c1e | |||

MP4// B3LYP/6-31G* | c1e | c1e | c1e | ||||

MP4// MP2/6-31G* | c1e | c1e | c1e | ||||

Coupled Cluster | CCSD// HF/6-31G* | c1e | c1e | c1e | |||

CCSD(T)// HF/6-31G* | c1e | c1e | c1e | ||||

CCSD// B3LYP/6-31G* | c1e | c1e | |||||

CCSD(T)// B3LYP/6-31G* | c1e | c1e | |||||

CCSD(T)//B3LYP/6-31G(2df,p) | c1e | c1e | |||||

CCSD// MP2FC/6-31G* | c1e | c1e | c1e | c1e | c1e | c1e | |

CCSD(T)// MP2FC/6-31G* | c1e | c1e | c1e | c1e | c1e | c1e |