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Calculated Proton Affinity

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

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
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 2090 1759 1759 1761 1751 1756 1698 1720 1726 1753   1709 1709 1726 1717 1690 1700
density functional BLYP 2032 1743   1745 1731 1735 1655   1696 1727       1699      
B1B95 2050 1751 1751 1760 1735 1765 1682 1708 1713 1738       1713 1696 1669  
B3LYP 2047 1750 1750 1753 1739 1743 1671 1701 1706 1736   1685 1686 1709 1695 1664 1673
B3LYPultrafine         1739                       1673
B3PW91 2052 1746 1746 1752 1737 1740 1679 1703 1708 1735       1710 1698    
mPW1PW91 2055 1742 1747 1753 1733 1737 1675 1699 1709 1737       1707 1700 1673  
M06-2X     1740   1724                        
PBEPBE 1825 1735 1735 1740 1724 1728 1657 1687 1692 1722     1673 1696 1681 1650  
PBEPBEultrafine         1725                        
PBE1PBE         1734                        
HSEh1PBE   1745     1734   1449               1695    
TPSSh                   1737              
wB97X-D     1757   1743   1682   1713     1695   1682 1704   1685
B97D3   1751     1742   1675   1710   1677       1700   1677
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 2122 1759 1759 1754 1738 1753 1674 1696 1708 1731     1678 1709 1688    
MP2=FULL         1739     1696 1710                
MP3         1747                        
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   1770       1761 1688   1718                
Coupled Cluster CCD                                  
CCSD(T)         1742                   1695    
CCSD(T)=FULL         1743                 1716 1477    
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         1717 1708 1711 1703 1722 1722
density functional B3LYP         1706 1693 1694 1682 1715 1715
Moller Plesset perturbation MP2         1698 1687     1703 1703
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.