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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Nitrosyl hydride anion HNO- H2NO nitroxide

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4  

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     1626         1595 1599      
density functional BLYP     1603                  
B3LYP               1562 1566      
B3LYPultrafine                       1536
M06-2X   1656 1598                  
PBEPBE                 1561      
PBE1PBE     1612                  
HSEh1PBE 1669   1612 1546             1597  
TPSSh     1609 1543             1593  
wB97X-D   1675 1613 1547   1613   1575   1538 1599 1662
B97D3             1548          
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1583   1590     1558 1554      
MP3       1622                
MP3=FULL     1600 1550                
MP4                        
B2PLYP     1602               1586  
Coupled Cluster CCSD     1577                  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.