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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
boron nitride anion BN- HNB hydrogen nitrogen boron

Bonding changes

Bond type B=N lost 1
Bond type H-N gained 1
Bond type B-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1498

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF               1571      
ROHF     1632                
density functional SVWN 1565   1561 1498       1509      
BLYP     1576                
B3LYP               1541      
B3LYPultrafine                     1536
M06-2X   1591 1591                
PBE1PBE     1591                
HSEh1PBE 1597   1591 1538           1559  
TPSSh     1583 1530     1599     1552  
wB97X-D   1603 1595 1541   1571   1550 1541 1563 1548
B97D3     1396                
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     1628   1588     1591      
MP3                      
MP3=FULL     1628 1587              
B2PLYP     1580             1545  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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.