## IV.A.4. (XIV.F.) |

index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol^{-1}) |
sketch |
---|---|---|---|---|---|

a | FSSF | 13709358 | Difluorodisulfane | ||

b | S_{2}F_{2} |
16860994 | Thio-thionyl fluoride |

composite | G3B3 | 0.0 a -4.6 b |
---|---|---|

CBS-Q | 0.0 a -3.0 b |

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 | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

hartree fock | HF | 0.0 a 260.2 b |
0.0 a 93.0 b |
0.0 a 14.2 b |
0.0 a 116.5 b |
0.0 a 29.2 b |
0.0 a 42.7 b |
0.0 a 40.1 b |
0.0 a 40.1 b |
0.0 a 7.4 b |
0.0 a 42.6 b |
0.0 a 39.2 b |
0.0 a 18.0 b |
0.0 a 14.8 b |
0.0 a 41.4 b |
0.0 a 20.6 b |
0.0 a 15.8 b |
||||

density functional | LSDA | 0.0 a 117.0 b |
0.0 a -29.3 b |
0.0 a -29.3 b |
0.0 a 22.3 b |
0.0 a -16.4 b |
0.0 a -16.4 b |
0.0 a 0.7 b |
0.0 a -8.4 b |
0.0 a -8.4 b |
0.0 a -18.9 b |
0.0 a -7.8 b |
0.0 a -8.2 b |
0.0 a 3.4 b |
|||||||

SVWN | 0.0 a 22.9 b |
0.0 a -16.4 b |
0.0 a 0.7 b |
||||||||||||||||||

BLYP | 0.0 a 124.7 b |
0.0 a 36.7 b |
0.0 a -15.8 b |
0.0 a 30.7 b |
0.0 a -4.2 b |
0.0 a -4.2 b |
0.0 a 12.2 b |
0.0 a 1.8 b |
0.0 a 1.8 b |
0.0 a -6.6 b |
0.0 a 3.8 b |
0.0 a 3.3 b |
|||||||||

B1B95 | 0.0 a 173.7 b |
0.0 a -16.0 b |
0.0 a -16.0 b |
0.0 a 58.9 b |
0.0 a -1.9 b |
0.0 a -1.9 b |
0.0 a 13.5 b |
0.0 a 6.3 b |
0.0 a 6.3 b |
0.0 a -8.9 b |
0.0 a 6.5 b |
0.0 a 1.5 b |
0.0 a 15.2 b |
0.0 a 5.5 b |
|||||||

B3LYP | 0.0 a 166.8 b |
0.0 a 56.8 b |
0.0 a -12.8 b |
0.0 a 53.9 b |
0.0 a 0.7 b |
0.0 a 0.7 b |
0.0 a 17.0 b |
0.0 a 8.2 b |
0.0 a 8.2 b |
0.0 a -5.5 b |
0.0 a 16.8 b |
0.0 a 9.7 b |
0.0 a 5.1 b |
0.0 a 5.0 b |
0.0 a 18.9 b |
0.0 a 9.7 b |
0.0 a 6.8 b |
||||

B3LYPultrafine | 0.0 a 0.8 b |
||||||||||||||||||||

B3PW91 | 0.0 a 163.4 b |
0.0 a 53.4 b |
0.0 a -16.0 b |
0.0 a 52.5 b |
0.0 a -1.8 b |
0.0 a -1.8 b |
0.0 a 13.7 b |
0.0 a 6.5 b |
0.0 a 6.5 b |
0.0 a -7.9 b |
0.0 a 6.3 b |
0.0 a 2.3 b |
|||||||||

mPW1PW91 | 0.0 a 172.5 b |
0.0 a 57.2 b |
0.0 a -15.8 b |
0.0 a 57.5 b |
0.0 a -1.2 b |
0.0 a -1.2 b |
0.0 a 14.1 b |
0.0 a 7.1 b |
0.0 a 7.1 b |
0.0 a -8.3 b |
0.0 a 7.0 b |
0.0 a 1.9 b |
|||||||||

M06-2X | 0.0 a 4.6 b |
||||||||||||||||||||

PBEPBE | 0.0 a 119.4 b |
0.0 a 31.3 b |
0.0 a -21.0 b |
0.0 a 27.7 b |
0.0 a -9.0 b |
0.0 a -9.0 b |
0.0 a 7.2 b |
0.0 a -2.1 b |
0.0 a -2.1 b |
0.0 a -11.1 b |
0.0 a -1.1 b |
0.0 a -1.5 b |
0.0 a -9.2 b |
0.0 a -5.3 b |
0.0 a -0.5 b |
||||||

PBE1PBE | 0.0 a -3.1 b |
||||||||||||||||||||

HSEh1PBE | 0.0 a -2.9 b |
||||||||||||||||||||

TPSSh | 0.0 a 13.0 b |
||||||||||||||||||||

Moller Plesset perturbation | MP2 | 0.0 a 226.9 b |
0.0 a 76.1 b |
0.0 a -26.9 b |
0.0 a 62.5 b |
0.0 a -13.7 b |
0.0 a -1.1 b |
0.0 a -7.3 b |
0.0 a -7.3 b |
0.0 a -33.8 b |
0.0 a -1.8 b |
0.0 a -9.9 b |
0.0 a -22.0 b |
0.0 a -7.6 b |
|||||||

MP2=FULL | 0.0 a 226.7 b |
0.0 a 76.1 b |
0.0 a -27.5 b |
0.0 a 62.3 b |
0.0 a -14.9 b |
0.0 a -2.0 b |
0.0 a -7.5 b |
0.0 a -7.5 b |
0.0 a -36.4 b |
0.0 a -10.5 b |
0.0 a -23.2 b |
0.0 a -8.7 b |
|||||||||

MP3 | 0.0 a 9.5 b |
0.0 a 0.4 b |
0.0 a -7.4 b |
0.0 a -4.4 b |
|||||||||||||||||

MP3=FULL | 0.0 a 8.3 b |
0.0 a 21.2 b |
|||||||||||||||||||

MP4 | 0.0 a 74.8 b |
0.0 a -7.2 b |
0.0 a -1.2 b |
||||||||||||||||||

B2PLYP | 0.0 a -4.8 b |
0.0 a -4.1 b |
|||||||||||||||||||

Configuration interaction | CID | 0.0 a 89.8 b |
0.0 a -1.0 b |
0.0 a 97.2 b |
0.0 a 14.8 b |
0.0 a 24.4 b |
|||||||||||||||

CISD | 0.0 a 86.1 b |
0.0 a -1.8 b |
0.0 a 92.9 b |
0.0 a 13.9 b |
0.0 a 23.6 b |
||||||||||||||||

Quadratic configuration interaction | QCISD | 0.0 a 74.8 b |
0.0 a -5.2 b |
0.0 a 69.5 b |
0.0 a 7.6 b |
0.0 a 7.6 b |
0.0 a 22.1 b |
0.0 a 16.8 b |
0.0 a 15.6 b |
||||||||||||

QCISD(T) | 0.0 a 0.4 b |
||||||||||||||||||||

Coupled Cluster | CCD | 0.0 a 92.9 b |
0.0 a -3.0 b |
0.0 a 92.5 b |
0.0 a 11.5 b |
0.0 a 11.5 b |
0.0 a 24.9 b |
0.0 a 20.5 b |
0.0 a 17.6 b |
||||||||||||

CCSD | 0.0 a 9.5 b |
||||||||||||||||||||

CCSD(T) | 0.0 a 7.5 b |
0.0 a 9.1 b |
0.0 a -3.5 b |
0.0 a 11.3 b |
|||||||||||||||||

CCSD(T)=FULL | 0.0 a -4.0 b |

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

hartree fock | HF | 0.0 a 134.5 b |
0.0 a 46.5 b |
0.0 a 129.8 b |
0.0 a 42.1 b |
0.0 a 130.4 b |
0.0 a 131.3 b |

density functional | B3LYP | 0.0 a 59.8 b |
0.0 a 14.6 b |
0.0 a 57.6 b |
0.0 a 13.5 b |
0.0 a 64.6 b |
0.0 a 65.4 b |

Moller Plesset perturbation | MP2 | 0.0 a 57.8 b |
0.0 a -1.7 b |
0.0 a 51.8 b |
0.0 a -3.9 b |
0.0 a 72.1 b |
0.0 a 71.6 b |

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.

See section **III.C.1** List or set vibrational scaling factors
to change the scale factors used here.

See section **III.C.2**
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.