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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   1674 1679 1731 1699 1681 1648 1654 1655
ROHF   1592 1592 1496 1510 1527 1451 1501 1520     1485   1535 1509 1494 1470 1477 1478
density functional LSDA 2051 1654 1654 1551 1568 1581 1457 1536 1554 1586       1593 1533   1454 1453  
BLYP 2084 1691 1691 1587 1604 1617 1484 1575 1591 1622   1400   1628 1569   1368 1372  
B1B95 2076 1680 1680 1582 1601 1601 1508 1578 1596 1620   1416   1625 1578   1505 1508  
B3LYP 2088 1693 1693 1592 1611 1625 1509 1585 1602 1630   1547 1554 1635 1582 1558 1507 1509 1507
B3LYPultrafine   1542     1611 1479 1385 1443       1410   1489 1443   1385 1509  
B3PW91 2090 1694 1694 1598 1617 1631 1527 1593 1611 1637   1419   1641 1595   1397 1402  
mPW1PW91 2095 1698 1698 1603 1623 1637 1535 1600 1618 1643   1423   1646 1602   1400 1406  
M06-2X 1916 1530 1677 1440 1595 1470 1393 1436 1453 1477   1408   1480 1437   1395 1395  
PBEPBE 2084 1686 1686 1587 1606 1619 1494 1579 1596 1625   1404 1547 1630 1577   1490 1491  
PBEPBEultrafine   1534     1460 1474 1373 1437       1404   1484 1438   1372 1377  
PBE1PBE 1915 1535 1535 1443 1620 1464 1395 1445 1463 1485   1419   1487 1449   1395 1401  
HSEh1PBE 1916 1697 1536 1443 1620 1478 1529 1445 1463 1485   1418   1488 1598   1395 1400  
TPSSh 1921 1542 1542 1449 1620 1482 1528 1449 1466 1640   1423   1492 1597 1434 1398 1404 1404
wB97X-D 1917 1534 1686 1444 1610 1478 1521 1445 1605 1484   1556   1527 1589 1432 1397 1524 1406
B97D3                     1526                
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
Moller Plesset perturbation MP2 2130 1677 1677 1567 1580 1609 1504 1565 1602 1594   1546 1536 1626 1563 1529 1494 1488 1388
MP2=FULL 2130 1677 1677 1566 1580 1609 1503 1565 1602 1595   1425   1626 1565 1529 1494 1489 1389
ROMP2 1984 1545 1545 1434 1440 1469 1383 1429 1466 1461   1416   1486 1436   1377    
MP3         1612   1655         1453   1517 1469        
MP3=FULL   1571 1571 1461 1611 1500 1547 1462 1499 1489   1453   1517 1470   1416 1421  
MP4   1674     1585       1606     1436   1508 1455   1396 1396  
MP4=FULL   1558     1460       1486         1508 1456   1396 1398  
B2PLYP 1937 1540 1540 1439 1599 1476 1385 1440 1463 1478   1413   1488 1576   1384 1388  
B2PLYP=FULL 1937 1540 1540 1439 1457 1476 1385 1440 1463 1478   1413   1488 1443   1384 1389  
B2PLYP=FULLultrafine 1947 1557 1557 1461 1478 1494 1414 1462 1480 1499   1435   1503 1465   1415 1420  
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   1446   1651 1595   1406 1411  
QCISD(T)         1595     1456       1442   1641 1580   1510 1506  
QCISD(T)=FULL         1467   1408             1514 1463 1433 1401 1404 1401
QCISD(TQ)         1468   1410             1515 1463 1434 1403 1405  
QCISD(TQ)=FULL         1468   1410             1515 1465 1435 1403 1407  
Coupled Cluster CCD   1710 1710 1599 1608 1637 1541 1595 1631 1621   1452   1652 1595   1532 1530  
CCSD         1608         1490   1448   1516 1467 1440 1409 1414 1412
CCSD=FULL         1471         1490   1448   1516 1468 1441 1410 1415 1413
CCSD(T)         1594 1497   1457       1442   1640 1580 1546 1509 1506 1401
CCSD(T)=FULL         1594             1442   1514 1463 1547 1402 1405 1402
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

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         1664 1678 1664 1676 1677 1677
density functional B3LYP         1563 1582 1558 1575 1568 1568
wB97X-D         1421 1442 1414 1433 1429 1429
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.