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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         1529           1519 1523       1543
ROHF   1587     1544                      
density functional LSDA 1889     1520 1537   1517                 1508
BLYP         1565                     1533
B1B95                               1540
B3LYP                     1498 1504       1530
B3LYPultrafine                             1462  
B3PW91                               1535
mPW1PW91                               1535
M06-2X     1584   1535                      
PBEPBE                       1508       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 1479   1563   1487       1547 1480  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         1495   1490       1469 1464        
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.