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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Thioformyl anion HCS- H2CS Thioformaldehyde

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 1567
G3 1567
G3B3 1570
G3MP2 1535
G4 1628
CBS-Q 1568

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 2125 1636 1661 1631 1610 1650 1607 1618 1623 1649   1620 1599 1642 1629 1620 1596 1607 1609
density functional LSDA 2131 1655 1671 1649 1646 1648 1584 1606 1610 1640       1633 1607   1569 1577  
BLYP 2122 1664 1682 1659 1701 1665 1594 1621 1625 1657       1650 1626        
B1B95 2119   1682 1662 1661 1666 1611 1637 1633 1659       1651 1632   1595 1605  
B3LYP 2125 1665 1683 1660 1663 1666 1605 1626 1630 1660   1623 1657 1652 1631 1620 1591 1602 1603
B3LYPultrafine         1663                         1636  
B3PW91 2125 1663 1681 1661 1663 1666 1614 1630 1635 1660       1652 1635        
mPW1PW91 2126 1660 1681 1661 1660 1666 1611 1628 1635 1660       1649 1633        
M06-2X     1698                                
PBEPBE 2126 1660 1678 1657 1658 1661 1599 1621 1625 1654     1648 1646 1626        
PBE1PBE         1660                            
TPSSh         1685   1637     1688         1660        
wB97X-D     1699   1691   1643   1663     1659   1643 1668     1645  
B97D3   1699     1702   1646   1668   1645       1671     1644  
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 2206 1696 1704 1686 1717 1700   1685 1662 1667   1653 1685 1673 1642 1625 1601 1608 1607
MP2=FULL 2207 1697 1704 1687 1684 1702 1640 1648 1664 1671       1674 1649 1629   1668 1611
MP3         1680   1702                        
MP3=FULL         1713   1682                        
MP4   1689     1680       1661                    
B2PLYP                             1672        
Configuration interaction CID   1688 1702 1678 1676     1644                      
CISD   1684 1700 1674 1675     1642                      
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   1686 1703 1675 1675 1693 1635 1641 1657 1662       1669 1640        
QCISD(T)         1677                 1670 1638   1597 1604  
Coupled Cluster CCD   1695 1708 1683 1680 1698 1642 1646 1662 1666       1674 1644   1606 1614  
CCSD(T)                           1671 1639   1598 1605  
CCSD(T)=FULL         1679                            
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         1600 1614 1595 1611 1622 1628
density functional B3LYP         1617 1620 1612 1616 1648 1654
Moller Plesset perturbation MP2         1643 1636 1638 1632 1669 1673
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.