## III.F.2. |

# Completed calculations for HO_{2}^{+} (Hydroperoxy 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 | s1c1ov s2c1ov |
---|---|---|

PM3 | s1c1ov s2c1ov | |

composite | G1 | s1c1e s2c1e |

G2MP2 | s1c1e s2c1e | |

G2 | s1c1e s2c1e | |

G3 | s1c1e s2c1e | |

G3B3 | s1c1e s2c1e | |

G4 | s1c1e s2c1e | |

CBS-Q | s1c1e s2c1e |

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 | s1c1ov s2c1ov | s2c1ov s1c2o | s1c1o s2c1ov s1c2o | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov |

ROHF | s2c1ov | s1c1ov s2c1ov s1c2o | s1c1ov s2c1ov s1c2o | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | |

density functional | LSDA | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s2c1ov |

SVWN | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||||

BLYP | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov s1c2o | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | |||

B1B95 | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s2c1ov | |

B3LYP | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | |

B3LYPultrafine | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | ||||||||

B3PW91 | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | |||

mPW1PW91 | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | |||

M06-2X | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||

PBEPBE | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s2c1ov | s1c1ov | s1c1ov | s2c1ov | |

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

PBE1PBE | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||

HSEh1PBE | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||

TPSSh | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |

wB97X-D | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov s2c1ov s1c2o | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | |

B97D3 | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov s2c1o s1c2o | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov | |

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 | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov s1c2o | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov s1c2o | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1o s2c1ov |

MP2=FULL | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov s1c2o | s1c1ov s2c1ov | |

ROMP2 | s1c1o s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s2c1ov | s1c1ov s2c1ov | s2c1ov | ||

MP3 | s1c1ov s2c1ov | s1c1ov s2c1o | s1c1ov | s1c1ov | s1c1ov | |||||||||||||

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

MP4 | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||||||||

MP4=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||||||||

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

B2PLYP=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||

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

Configuration interaction | CID | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | ||||||||||||

CISD | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | |||||||||||||

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 | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | |||

QCISD(T) | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | |||||||||||

QCISD(T)=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||||||||

QCISD(TQ) | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | ||||||||||

QCISD(TQ)=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | s1c1o | |||||||||||

Coupled Cluster | CCD | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | |||

CCSD | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||||||

CCSD=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||||||

CCSD(T) | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov | |||||

CCSD(T)=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | ||||||||||

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 | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov |

density functional | B3LYP | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov |

wB97X-D | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |

Moller Plesset perturbation | MP2 | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov | s1c1ov s2c1ov |

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

Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | s1c1e | |

MP2FC// MP2FC/6-31G* | s2c1e | ||

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

CCSD// MP2FC/6-31G* | s2c1e | ||

CCSD(T)// MP2FC/6-31G* | s2c1e |