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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
boron monohydride anion BH- BH2 boron dihydride

Bonding changes

Bond type H-B changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1701
G3 1692
G4 1606
CBS-Q 1699

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 2309 1708 1708 1737 1755 1758 1669 1698 1702 1760   1679 1697 1689 1682 1663 1670 1671 1696 1670
ROHF   1707 1707   1752 1755 1669 1695         1694 1685            
density functional LSDA 2354 1747 1747 1779 1786 1787 1657 1709 1712 1786     1712 1690   1649     1632  
BLYP 2412 1818 1818 1849 1857 1859 1718 1782 1784 1857     1780 1761         1667  
B1B95 2374 1782 1782 1813 1823 1826 1708 1763 1759 1823     1754 1741   1700     1673  
B3LYP 2404 1812 1812 1843 1852 1854 1729 1781 1784 1854   1750 1780 1764   1719 1728 1728 1675  
B3LYPultrafine         1852                 1764     1728      
B3PW91 2372 1775 1775 1806 1815 1817 1706 1750 1753 1817     1749 1735         1676  
mPW1PW91 2368 1770 1771 1802 1810 1812 1703 1746 1751 1813     1745 1731   1697     1676  
M06-2X     1807   1846                              
PBEPBE 2374 1772     1809 1811 1684 1740 1743 1810     1739 1722         1660  
PBEPBEultrafine         1809                              
PBE1PBE         1808                              
HSEh1PBE   1770     1810   1684             1729            
TPSSh         1832   1721     1834       1751            
wB97X-D     1787   1829   1723   1770     1741 1723 1753     1723      
B97D3   1823     1859   1754   1800   1754 1770   1783     1749      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 2346 1743 1743 1771 1792 1810   1727 1745 1804   1721 1735 1731   1690 1706   1683  
MP2=FULL 2347 1743     1791 1810 1708 1727 1746       1736     1690        
MP3         1801   1805                          
MP3=FULL         1800   1717                          
MP4   1755     1803                 1740            
B2PLYP         1769                              
Configuration interaction CID         1802     1736                        
CISD         1801                              
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1755 2115   1803 1823 1717 1736 1758       1748 1740         1672  
QCISD(T)         1803               1749 1739         1668  
Coupled Cluster CCD   1755     1804 1824 1719 1738         1750 1742         1674  
CCSD         1803               1748 1740            
CCSD(T)         1803               1749 1739         1668  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1669 1685 1663 1680 1660 1660     1681
density functional B3LYP 1755 1766 1749 1760 1746 1746     1751
PBEPBE                 1709
Moller Plesset perturbation MP2 1692 1714 1687 1710 1682 1682     1722
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.