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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
phenyl anion C6H5- C6H6 Fulvene

Bonding changes

Bond type H-C changed by +1
Bond type C:C lost 6
Bond type C-C gained 3
Bond type C=C gained 3
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1502
G3 1505
G3B3  

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 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
hartree fock HF 1917 1595 1595 1597 1603 1609 1552 1576 1583     1565 1568 1582 1576 1549 1560
density functional LSDA 1876 1565 1565 1571 1562 1565 1496 1521 1527 1560       1534 1516 1490  
BLYP   1597 1597 1601 1594 1598 1521 1554 1560         1563 1548    
B1B95                                 1540
B3LYP     1596 1601   1599 1530 1558 1564 1594   1542 1544 1566 1553 1523 1532
B3LYPultrafine                                 1532
B3PW91 1885 1591 1591 1599 1592 1596 1537 1559 1566         1568 1557    
mPW1PW91 1886 1590 1590   1592 1596 1536 1559 1566         1568 1557    
M06-2X     1581   1576                        
PBEPBE 1663 1586 1586 1594 1585 1590 1521 1550 1556       1537 1559 1545 1515  
PBE1PBE         1588                        
HSEh1PBE   1587     1588   1305               1552    
TPSSh                   1598              
wB97X-D     1598   1596   1538   1569     1550   1538 1561   1543
B97D3   1600     1600   1537   1571   1538       1561   1538
STO-3G 3-21G 3-21G* 6-31G 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
Moller Plesset perturbation MP2 1970 1607 1607 1604 1588 1604   1548 1562 1585     1532 1563 1542 1508 1292
MP2=FULL 1971 1607 1607 1604 1588 1605 1529 1548 1563         1564 1548    
MP3         1608                        
MP4   1623     1600                        
Configuration interaction CID   1388     1606                        
CISD   1388     1606                        
STO-3G 3-21G 3-21G* 6-31G 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
Quadratic configuration interaction QCISD   1635   1631 1611 1628 1556 1574 1589         1588      
QCISD(T)         1608                        
Coupled Cluster CCD   1637   1633 1612 1628 1558 1574           1588      
CCSD(T)         1608                        
STO-3G 3-21G 3-21G* 6-31G 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

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1565 1568 1559 1563 1567 1567
density functional B3LYP         1567 1560 1553 1546 1574 1574
Moller Plesset perturbation MP2         1564 1550 1343 1321 1563 1563
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.