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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
nitric oxide anion NO- NOH NOH

Bonding changes

Bond type N=O lost 1
Bond type N-O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1464
G3 1479
G3B3 1481
G4 1472
CBS-Q 1470

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
hartree fock HF 2226 1793 1793 1691 1706 1723 1649 1695 1714 1726 1475 1731 1699 1681 1648 1654 1655
density functional LSDA 2051 1654 1654 1551 1568 1581 1457 1536 1554 1586   1593 1533   1454 1453  
SVWN   1507     1430   1343                    
BLYP 2084 1691 1691 1587 1465 1617 1484 1575 1591 1622   1628 1569        
B1B95 2076 1680 1680 1582 1601 1601 1508 1578 1596 1620   1625 1578   1505 1508  
B3LYP 2088 1693 1693 1592 1611 1625 1509 1585 1602 1630 1410 1635 1582 1558 1507 1509 1507
B3LYPultrafine         1611                     1509  
B3PW91 2090 1694 1694 1598 1617 1631 1527 1593 1611 1637   1641 1595        
mPW1PW91 2095 1698 1698 1603 1623 1637 1535 1600 1618 1643   1646 1602        
M06-2X     -314   1595                        
PBEPBE 2084 1686 1686 1587 1606 1619 1494 1579 1596 1625   1630 1577   1490 1491  
PBE1PBE         1464                        
HSEh1PBE   1536     1464   1394           1598        
TPSSh         1620   1528     1640     1597        
wB97X-D     1686   1610   1521   1605   1556 1527 1589     1524  
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
Moller Plesset perturbation MP2 2130 1677 1677 1567 1449 1609 1504 1438 1602 1594 1425 1626 1563 1529 1494 1488 1483
MP2=FULL 2130 1677 1677 1566 1580 1609 1503 1565 1602 1595   1626 1565 1529 1494 1391  
MP3         1612   1655                    
MP3=FULL         1611   1547                    
MP4   1674     1585       1606       1455        
B2PLYP         1457               1443        
Configuration interaction CID   1721 1721 1613 1625     1613                  
CISD   1718 1718 1611 1625     1612                  
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
Quadratic configuration interaction QCISD   1703 1703 1594 1607 1636 1535 1594 1629 1621   1651 1595        
QCISD(T)         1595             1641 1580   1510 1506  
Coupled Cluster CCD   1710 1710 1599 1608 1637 1541 1595 1631 1621   1652 1595   1532 1530  
CCSD         1608                        
CCSD(T)         1594             1640 1580 1546 1509 1506  
CCSD(T)=FULL         1594                 1547      
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

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 1664 1678 1664 1676 1677 1677
density functional B3LYP 1563 1582 1558 1575 1568 1568
Moller Plesset perturbation MP2 1533 1546 1523 1536 1539 1539
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.