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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Ethylene anion C2H4- C2H5 Ethyl radical

Bonding changes

Bond type H-C changed by +1
Bond type C=C lost 1
Bond type C-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1593
G3 1596
G3B3  
G4 1442
CBS-Q 1594

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2175 1785 1785 1773 1775 1778 1690 1738 1740 1776   1714 1711 1745 1724 1711 1562 1542 1534
ROHF   1785 1785 1774 1778 1781 1708 1741 1743         1748 1728        
density functional LSDA   1702     1683 1683 1563 1630 1630 1678       1644 1611   1495    
BLYP 2060 1735 1735 1723 1719 1720 1595 1666 1667 1715       1678 1649        
B1B95 2071 1737 1737 1726 1722 1740 1620 1698 1680 1718       1686 1663   1529    
B3LYP 2078 1743 1743 1731 1728 1730 1617 1680 1681 1725   1649 1649 1690 1663   1539 1527 1521
B3LYPultrafine         1728                   1663     1527  
B3PW91 2087 1743 1743 1733 1730 1731 1629 1685 1686 1727       1695 1670        
mPW1PW91 2092 1743 1746 1736 1730 1731 1631 1686 1689 1730       1696 1671   1552    
M06-2X     1735   1718                            
PBEPBE 2070 1730     1715 1715 1599 1666 1667 1711     1635 1677 1649        
PBEPBEultrafine         1715                            
PBE1PBE         1728                            
TPSSh         1733   1636     1637         1675        
wB97X-D     1748   1733   1637   1688     1661   1637 1674     1466  
B97D3   1746     1732   1628   1685   1623       1669     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2178 1766 1766 1746 1737 1749   1586 1693 1729   1663 1648 1701 1664   1528 1601  
MP2=FULL 2178 1766     1737 1750 1633 1686 1694         1701          
MP3         1750   1643                        
MP3=FULL         1750   1655                        
MP4         1744                            
B2PLYP             1624               1665        
B2PLYP=FULL   1752     1733   1624                        
Configuration interaction CID         1758     1712                      
CISD         1757                            
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1780     1751 1763 1653 1703           1717          
QCISD(T)         1747                            
Coupled Cluster CCD         1754     1705                      
CCSD         1752                            
CCSD(T)         1747                   1676        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         1733 1736 1718 1720 1728 1728
density functional B3LYP         1690 1690 1669 1668 1686 1686
Moller Plesset perturbation MP2         1694 1688 1672 1667 1688 1687
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.