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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 1501
G3MP2 1489
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) 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 2137 1597 1597 1593 1615 1618 1533 1563 1569 1615   1540 1541 1580 1553 1545 1530 1535 1537 1553
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 1540 1590 1556 1544 1524 1530 1532 1556
B3LYPultrafine         1629                         1530    
B3PW91 2132 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     1605   1614                              
PBEPBE 2138 1618 1618 1616 1623 1626 1519 1565 1571 1620     1535 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       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 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 2204 1634 1634 1623 1623 1640 1535 1563 1583 1622   1546 1542 1595 1556 1543 1522 1528 1530 1556
MP2=FULL 2204 1634 1634 1623 1624 1641 1536 1564 1584 1625       1596 1561 1546   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 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   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 1528  
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 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         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.