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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
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sulfate | SO4-- | → | HSO4- | bisulfate anion |
Bonding changes |
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Bond type O-S changed by -3 Bond type O=S gained 3 Bond type H-O gained 1 |
composite | G4 | 1843 |
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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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1919 | 1936 | 1873 | 1892 | 1912 | 1963 | 1893 | 1954 | 1924 | 1878 | 1889 | ||||||
density functional | LSDA | 1881 | ||||||||||||||||
BLYP | 1854 | 1912 | ||||||||||||||||
B3LYP | 1953 | 1859 | 1904 | 1923 | 1894 | 1931 | ||||||||||||
B3LYPultrafine | ||||||||||||||||||
B3PW91 | 1871 | 1908 | 1927 | |||||||||||||||
mPW1PW91 | 1871 | 1906 | 1925 | |||||||||||||||
M06-2X | ||||||||||||||||||
PBEPBE | 1860 | 1911 | ||||||||||||||||
PBE1PBE | ||||||||||||||||||
HSEh1PBE | ||||||||||||||||||
TPSSh | ||||||||||||||||||
wB97X-D | 1868 | 1925 | 1899 | 1868 | 1933 | 1881 | ||||||||||||
B97D3 | 1879 | 1893 | 1920 | 1891 | ||||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1932 | 1857 | 1902 | 1942 | 1905 | 1934 | 1856 | ||||||||||
MP2=FULL | 1858 | 1902 | 1942 | 1937 | ||||||||||||||
MP3 | ||||||||||||||||||
MP4 | 1952 | |||||||||||||||||
B2PLYP | ||||||||||||||||||
Configuration interaction | CID | 1927 | 1902 | |||||||||||||||
CISD | 1927 | 1902 | ||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1866 | 1907 | 1946 | ||||||||||||||
QCISD(T) | ||||||||||||||||||
Coupled Cluster | CCD | 1871 | 1907 | 1945 | 1975 | |||||||||||||
CCSD(T)=FULL | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1879 | 1883 | 1912 | ||||||
density functional | B3LYP | 1902 | 1902 | 1910 | ||||||
PBEPBE | 1916 | |||||||||
Moller Plesset perturbation | MP2 | 1881 | 1881 | 1911 |