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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
vinyl anion C2H3- CH3CH methylmethylene

Bonding changes

Bond type H-C changed by +1
Bond type C=C lost 1
Bond type C-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1366

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     1622         1561      
density functional SVWN 1465   1446 1359              
BLYP     1489                
B3LYP               1428      
B3LYPultrafine                     1392
M06-2X   2640 1494                
PBE1PBE     1515                
HSEh1PBE 1531   1516 1439           1459  
TPSSh     1523 1447     1519     1468  
wB97X-D   1527 1510 1431   1468   1442 1490 1452 1425
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     1508   1458     1439      
MP2=FULL                     1370
MP3                      
MP3=FULL     1523 1451              
B2PLYP     1503             1437  
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.