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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
berylium monohydride anion BeH- BeH2 beryllium dihydride

Bonding changes

Bond type H-Be changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3 1611
G3B3 1610
G3MP2  
G4 1608
CBS-Q 1619

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 2113 1719 1719 1744 1750 1752 1657 1681 1684 1751 1674 1690 1671 1666 1647 1650 1651 1671
density functional LSDA 2054 1673 1673 1698 1700 1701 1608 1635 1636 1701   1642 1625   1599     1625
SVWN   1673     1700   1608       1629              
BLYP 2076 1715 1715 1740 1744 1745 1647 1680 1681 1744   1685            
B1B95 2075 1709 1709 1733 1736 1736 1648 1678 1677 1737   1680 1667   1640 1645   1667
B3LYP 2082 1719 1719 1744 1748 1750 1657 1684 1686 1749 1676 1690 1674 1669 1647 1652 1653 1674
B3LYPultrafine         1748                     1652    
B3PW91 2080 1707 1707 1732 1736 1737 1653 1676 1678 1737                
mPW1PW91 2081 1705 1707 1731 1734 1735 1651 1674 1677 1737   1681 1666         1666
M06-2X     1741   1741                          
PBEPBE 2069 1695 1695 1720 1723 1724 1633 1661 1663 1724   1667 1651         1651
PBE1PBE         1730                          
HSEh1PBE   1702     1731               1660          
TPSSh         1741   1659     1742     1673          
wB97X-D     1712   1742   1655   1681   1671 1655 1670     1650    
B97D3   1717     1747       1684             1647    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 2110 1719 1719 1742 1746 1760 1664 1671 1688 1748 1688 1693 1676 1673 1644 1652 1654 1676
MP2=FULL 2110 1718 1718 1741 1746 1761 1664 1671 1688 1749   1693 1680 1677 1645   1659  
MP3         1738   1746                      
MP3=FULL         1739   1661                      
MP4   1706     1732       1678       1667          
B2PLYP         1747                          
Configuration interaction CID   1703 1703 1724 1729     1658                    
CISD     1701 1723 1728     1656                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1698   1720 1724 1741 1653 1653 1674 1730   1678 1663         1663
QCISD(T)         1723             1676 1661   1629 1638    
Coupled Cluster CCD   1700 1700 1721 1726 1743 1654 1654 1676 1732   1680 1665   1633 1643    
CCSD(T)         1723             1676 1661 1658 1629 1638 1641 1661
CCSD(T)=FULL         1723                 1662     1646  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1675 1684 1668 1669 1684 1665
density functional B3LYP 1678 1685 1671 1673 1688 1667
Moller Plesset perturbation MP2 1671 1675 1662 1661 1681 1662
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.