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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
boron monoxide anion BO- HBO Boron hydride oxide

Bonding changes

Bond type B#O lost 1
Bond type H-B gained 1
Bond type B=O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical PM3  
composite G4 1497

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 2137 1597 1597 1593 1615 1618 1533 1563 1569 1615   1540 1580 1553 1545 1530 1535 1537 1553 1535
density functional LSDA 2127 1599 1599 1596 1601 1603 1495 1537 1543 1595     1562 1522   1493 1497   1522  
BLYP 2141 1629 1629 1626 1634 1637 1521 1572 1578 1628     1592 1555         1555  
B1B95 2126 1614 1614 1613 1617 1625 1528 1573 1573 1619     1585 1549   1520     1549  
B3LYP 2134 1622 1622 1619 1629 1632 1528 1570 1576 1625   1539 1590 1556 1544 1524 1531 1532 1556  
B3LYPultrafine         1629                       1531      
B3PW91 2132 1615 1615 1614 1623 1626 1534 1569 1575 1621     1588 1557         1557  
mPW1PW91 2131 1611 1613 1612 1620 1622 1530 1566 1574 1620     1585 1555         1555  
M06-2X     1605   1614                              
PBEPBE 2138 1618 1618 1616 1623 1626 1519 1565 1571 1620     1585 1551         1551  
PBE1PBE         1619                              
HSEh1PBE   1611     1620   1527             1552            
TPSSh         1629   1539     1627       1564            
wB97X-D     1611   1621   1529   1572     1539 1529 1554     1532      
B97D3   1628     1637   1536   1584   1539 1548   1565     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 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 2204 1634 1634 1623 1623 1640 1535 1563 1583 1622   1546 1595 1556 1543 1522 1528 1530 1556  
MP2=FULL 2204 1634 1634 1623 1624 1641 1536 1564 1584 1625     1596 1561 1547   1534 1534    
MP3         1614   1622                          
MP3=FULL         1615   1536                          
MP4   1637     1622       1583         1555            
B2PLYP         1627                 1556            
Configuration interaction CID   1626 1626 1614 1618     1562         1592 1559            
CISD   1629 1629 1617 1620     1563         1593 1560            
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   1634 1634 1621 1620 1638 1537 1561 1582 1619     1593 1556            
QCISD(T)         1619               1593 1554   1520 1527      
Coupled Cluster CCD   1630 1630 1615 1615 1634 1535 1558 1579 1616     1590 1554   1522 1530      
CCSD(T)                 1581 1617     1592 1553 1541 1519 1526 1529    
CCSD(T)=FULL         1619                   1545     1533    
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 1527 1548 1528 1544 1545 1545     1541
density functional B3LYP 1537 1551 1537 1547 1561 1562     1540
PBEPBE                 1535
Moller Plesset perturbation MP2 1540 1547 1538 1542 1562 1561     1542
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.