return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydrogen cyanide anion HCN- CNH2 CNH2

Bonding changes

Bond type H-C lost 1
Bond type C=N lost 1
Bond type C-N gained 1
Bond type H-N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1359

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     1511         1478      
density functional BLYP     1456                
B3LYP               1416      
B3LYPultrafine                     1354
M06-2X   1457                  
PBE1PBE     1467                
TPSSh     1466 1410     1481     1439  
wB97X-D   1527 1474 1418   1461   1431 1418 1448 1342
B97D3 1522   1474     1459         1331
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     1419   1391     1420      
MP3       1537              
Coupled Cluster CCSD     1446                
CCSD(T)=FULL     1461                
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.