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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1668 1690 1671 1666 1647 1650 1651 1671
density functional LSDA 2054 1673 1673 1698 1700 1701 1608 1635 1636 1701       1642 1625   1599     1625
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 1672 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     1716   1741                              
PBEPBE 2069 1695 1695 1720 1723 1724 1633 1661 1663 1724     1650 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   1652   1684   1650       1671     1647    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 2110 1719 1719 1742 1746 1760 1664 1671 1688 1748   1688 1675 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.