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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
nitric oxide anion NO- HNO Nitrosyl hydride

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical PM3  
composite G2 1485
G3 1477
G3B3 1485
G3MP2 1482
G4 1581
CBS-Q 1472

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-pVDZ daug-cc-pVTZ
hartree fock HF 2090 1678 1678 1605 1675 1683 1609 1668 1676 1693 1430 1635 1696 1664 1647 1612 1620 1621 1664 1421 1619
ROHF   1493 1493 1428 1504 1512 1446 1500 1508   1471 1473 1524 1502 1489 1460 1471 1473   1473  
density functional LSDA 2135 1733 1733 1643 1691 1697 1571 1665 1672 1705     1711 1651   1570     1651    
BLYP 2141 1751 1751 1662 1709 1715 1581 1684 1690 1722 1476 1500 1727 1667   1465 1471   1667 1452 1455
B1B95 2112 1716 1716 1637 1693 1693 1592 1532 1682 1707 1488 1503 1712 1664   1591 1595   1664 1475 1481
B3LYP 2121 1732 1732 1648 1700 1707 1591 1679 1686 1714 1477 1631 1718 1666 1643 1589 1594 1593 1666 1464 1471
B3LYPultrafine   1580     1700 1561 1466 1537   1570 1477 1494 1572 1528   1467 1594     1464 1471
B3PW91 2124 1570 1728 1650 1703 1710 1606 1685 1692 1718 1485 1501 1722 1675   1477 1484   1675 1473 1479
mPW1PW91 2121 1725 1725 1648 1702 1709 1607 1685 1693 1717 1482 1498 1721 1676   1473 1481   1674 1471 1478
M06-2X 1946 1561 1708 1488 1686 1553 1475 1530 1537 1564   1492 1566 1520   1478 1478     1478 1478
PBEPBE 2149 1747 1747 1663 1567 1719 1471 1690 1556 1726 1481 1505 1731 1538   1589 1591   1676 1456 1458
PBEPBEultrafine   1595     1567 1573 1471 1549   1581 1481 1505 1585 1538   1471 1477     1456 1458
PBE1PBE 1944 1563 1563 1490 1702 1546 1469 1532 1540 1562 1480 1496 1564 1526   1471 1478     1468 1474
HSEh1PBE 1944 1726 1565 1490 1701 1552 1603 1532 1539 1562 1479 1495 1564 1674   1470 1477     1467 1473
TPSSh 1959 1575 1575 1502 1705 1561 1606 1540 1546 1720 1487 1504 1573 1677 1515 1477 1484 1485   1472 1476
wB97X-D 1947 1571 1723 1497 1698 1558 1602 1539 1546 1569 1489 1641 1610 1674 1517 1480 1609 1492   1479 1488
B97D3 1967 1748 1590 1518 1719 1576 1606 1553 1706 1585 1616 1652 1588 1687 1525 1485 1606 1492   1472  
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2205 1755 1755 1657 1697 1720 1615 1691 1715 1715 1509 1660 1738 1682 1653 1606 1609 1513 1682 1499 1511
MP2=FULL 2205 1756 1756 1657 1697 1721 1616 1691 1716 1717 1510 1540 1738 1687 1654 1607 1615 1515 1687 1500 1517
ROMP2 2060 1623 1623 1524 1555 1578 1493 1552 1577 1578 1496 1529 1595 1551   1487          
MP3         1698   1712                            
MP3=FULL         1698   1627                            
MP4         1695                 1569              
B2PLYP 1980 1587 1587 1503 1695 1565 1474 1542 1555 1571 1484 1505 1579 1669   1473 1482     1473 1481
B2PLYP=FULL 1980 1587 1587 1503 1553 1565 1475 1542 1555 1572 1484 1505 1579 1537   1474 1484     1473 1483
B2PLYP=FULLultrafine 1980 1587 1587 1503   1565 1475 1542 1555 1572 1484 1505       1474       1473 1483
Configuration interaction CID   1744 1744 1651 1695     1690     1497   1585 1543           1488 1498
CISD   1738 1738 1647 1693     1689     1493   1583 1540           1484 1494
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1743 1743 1649 1694 1717 1615 1689 1714 1711 1498 1531 1736 1681   1487 1498   1681   1497
QCISD(T)         1695     1566     1504 1541 1738 1681   1603 1607     1494 1503
QCISD(T)=FULL         1568   1502       1505   1612 1567 1538 1495 1510 1507   1495 1510
Coupled Cluster CCD   1755 1755 1658 1698 1721 1625 1694 1718 1714 1510 1539 1740 1685   1617 1621     1501 1511
CCSD         1696 1582 1497 1558 1582 1580 1501 1533 1602 1554 1531 1491 1501 1503   1491 1501
CCSD=FULL         1559         1582   1534 1602 1559 1532 1492 1508     1491 1508
CCSD(T)         1694 1592 1503 1567 1593 1589 1506 1542 1738 1681 1651 1604 1608 1507 1681 1495 1505
CCSD(T)=FULL         1695           1507 1542 1613 1568 1653 1497 1512 1509 1568 1496 1512
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-pVDZ 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 1566 1637 1565 1636 1580 1580     1644
ROHF                 1485
density functional BLYP                 1508
B1B95                 1512
B3LYP 1594 1649 1589 1643 1612 1613     1639
B3LYPultrafine                 1503
B3PW91                 1509
mPW1PW91                 1506
M06-2X                 1502
PBEPBE                 1647
PBEPBEultrafine                 1512
PBE1PBE                 1504
HSEh1PBE                 1502
TPSSh                 1511
wB97X-D 1460 1517 1454 1511 1473 1473     1512
B97D3                 1521
Moller Plesset perturbation MP2 1612 1655 1607 1648 1622 1622     1655
MP2=FULL                 1541
ROMP2                 1527
B2PLYP                 1511
B2PLYP=FULL                 1511
B2PLYP=FULLultrafine                 1511
Configuration interaction CID                 1522
CISD                 1518
Quadratic configuration interaction QCISD                 1529
QCISD(T)                 1538
QCISD(T)=FULL                 1539
Coupled Cluster CCD                 1537
CCSD                 1531
CCSD=FULL                 1532
CCSD(T)                 1539
CCSD(T)=FULL                 1540
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.