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Calculated Proton Affinity

15 11 04 06 09
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
composite G1  
G2MP2  
G2 1497
G3 1500
G3B3  
G3MP2  
G4 1497
CBS-Q 1501

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 2137 1597 1597 1593 1615 1618 1533 1563 1569 1615 1540 1580 1553 1545 1530 1535 1537 1553
density functional LSDA 2127 1599 1599 1596 1601 1603 1495 1537 1543 1595   1562 1522   1493     1522
SVWN   1599     1601   1495       1506              
BLYP   1629 1629 1626 1634 1637 1521 1572 1578 1628   1592 1555         1555
B1B95 2126 1614 1614 1613 1617 1625 1528 1567 1573 1619   1585 1549   1520     1549
B3LYP 2134 1621 1622 1619 1629 1632 1528 1570 1576 1625 1539 1590 1556 1544 1524 1530 1532 1556
B3LYPultrafine         1629                     1530    
B3PW91   1615 1615 1614 1623 1626 1534 1569 1575 1621   1588 1557         1557
mPW1PW91 2130 1611 1613 1612 1620 1622 1530 1566 1574 1620   1585 1555         1555
M06-2X     1614   1614                          
PBEPBE   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       1584             1538    
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   1634 1634 1623 1623 1640 1535 1563 1583 1622 1546 1595 1556   1522 1528   1556
MP2=FULL   1634     1624 1641 1536 1564 1584     1596            
MP3         1614                          
MP3=FULL         1615   1536                      
MP4         1622               1555          
B2PLYP         1627               1556          
Configuration interaction CID         1618     1562                    
CISD   1629     1620                          
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   1632     1620 1638 1537 1561 1582     1593            
QCISD(T)         1619                          
Coupled Cluster CCD         1615     1558       1590            
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 1526 1548 1528 1544 1545 1544
density functional B3LYP 1537 1551 1537 1547 1561 1562
Moller Plesset perturbation MP2 1540 1547 1538 1542 1562 1561
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.