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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
carbon diatomic anion C2- C2H Ethynyl radical

Bonding changes

Bond type C=C lost 1
Bond type C#C gained 1
Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1455

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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF                             1589
ROHF         1604                    
density functional LSDA 1868     1509 1510   1460               1453
SVWN   1514     1510 1429                  
BLYP         1546                   1481
B1B95                             1498
B3LYP                             1493
B3LYPultrafine                           1470  
B3PW91                             1500
mPW1PW91                             1502
M06-2X     1548                        
PBEPBE                             1480
PBE1PBE         1540                    
HSEh1PBE         1541                    
TPSSh         1543 1474     1547     1497      
wB97X-D     1555   1546 1476   1515   1492 1476 1505   1485  
B97D3         1508     1472              
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         1464   1420               1422
MP2=FULL                         1377   1433
MP3           1522                  
MP3=FULL         1516 1461                  
MP4                       1430      
B2PLYP                       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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                             1506
Coupled Cluster CCSD(T)                             1491
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-pVDZ 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.