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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  

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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF                       1579         1589
ROHF         1604                        
density functional LSDA 1868     1509     1460                   1453
BLYP                                 1481
B1B95                                 1498
B3LYP                       1481         1493
B3LYPultrafine                               1470  
B3PW91                                 1500
mPW1PW91                                 1502
M06-2X     1557                            
PBEPBE                                 1480
PBE1PBE         1540                        
HSEh1PBE         1541                        
TPSSh                           1497      
wB97X-D     1555   1546 1476   1515     1492   1476 1505   1485  
B97D3         1508 1434   1472   1436       1484      
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         1464   1420         1410         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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.