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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
nitrogen diatomic anion N2- NNH Dinitrogen monohydride

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1450

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         1529         1519       1543
ROHF   1587     1544                  
density functional LSDA 1889     1520 1537   1517             1508
SVWN   1601     1537 1437       1475        
BLYP         1565                 1533
B1B95                           1540
B3LYP                   1498       1530
B3LYPultrafine                         1462  
B3PW91                           1535
mPW1PW91                           1535
M06-2X     1535   1535                  
PBEPBE                           1535
PBE1PBE         1552                  
HSEh1PBE   1602     1552 1470           1533    
TPSSh         1559 1476     1572     1539    
wB97X-D     1600   1549 1470   1545   1502 1564 1532 1475  
B97D3   1621     1570     1563         1480  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         1495   1490     1469        
MP2=FULL                           1496
MP3                            
MP3=FULL         1523 1464                
B2PLYP         1544             1525    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                           1539
Coupled Cluster CCD                           1518
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
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.