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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
oxygen diatomic anion O2- HO2 Hydroperoxy radical

Bonding changes

Bond type O=O lost 1
Bond type H-O gained 1
Bond type O-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1445
G3 1448
G3B3 1450
G3MP2 1456
G4 1446
CBS-Q 1433

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 2101 1625 1625 1520 1560 1576 1510 1551 1569 1585   1531 1540 1584 1560 1543 1512 1521 1523 1560
ROHF   1629 1629 1530 1568 1584 1524 1559 1577     1542   1591 1570 1555 1526 1535 1537  
density functional LSDA 2056 1593 1593 1483 1527 1539 1432 1496 1512 1549   1458   1549 1498   1435 1439   1498
BLYP 2075 1621 1621 1509   1560 1443 1520 1535 1571   1475   1569 1516   1443 1449   1516
B1B95 2046 1599 1599 1422 1544 1557 1468 1539 1539 1567   1492   1564 1527   1469 1476   1516
B3LYP 2060 1608 1608 1501 1544 1557 1456 1520 1536 1567   1483 1494 1565 1521 1499 1458 1464 1466 1521
B3LYPultrafine   1608     1544 1557 1456 1520       1483   1565 1521   1458 1464    
B3PW91 2055 1602 1602 1501 1546 1559 1470 1523 1540 1569   1494   1567 1528   1472     1528
mPW1PW91 2054 1601 1601 1501 1547 1560 1472 1526 1542 1571   1497   1567 1531   1474 1481   1529
M06-2X 2045 1582 1381 1488 1532 1545 1463 1510 1525 1555   1479   1553 1509   1466 1465    
PBEPBE 2072 1613 1613 1506 1549 1562 1453 1523 1539 1572   1484 1495 1569 1523   1454 1460   1523
PBEPBEultrafine   1613     1549 1562 1453 1523       1484   1569 1523   1454 1460    
PBE1PBE 2057 1600 1600 1500   1546 1470 1525 1542 1569   1495   1566 1530   1471 1478    
HSEh1PBE 2057 1600 1600 1500 1545 1558 1468 1524 1540 1569   1493   1566 1528   1470 1477    
TPSSh   1608 1608 1505 1548 1560 1469 1526       1495   1568 1529   1470 1478    
wB97X-D     1598   1544   1468   1539     1494   1559 1529     1480    
B97D3   1616     1557   1468   1548   1479       1535     1476    
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 2101 1563 1563 1440 1497 1524 1435   1528 1528     1474 1547 1500 1473 1434 1441 1442 1500
MP2=FULL 2101 1563 1563 1440 1485 1525 1436 1493 1529 1529   1472   1547 1503 1475 1434 1446 1444  
ROMP2 2102 1558 1558 1423 1477 1505 1404 1473 1508 1508   1446   1529 1476   1401      
MP3         1526   1582         1509   1576 1533          
MP3=FULL         1527   1476         1510   1576 1536          
MP4   1589     1521       1549     1491   1571 1519   1451 1454    
MP4=FULL   1589     1522       1550         1572 1522   1451 1459    
B2PLYP 2073 1598 1598 1486   1549   1514   1557   1482   1562 1517   1451 1458    
B2PLYP=FULL 2073 1598 1598 1486 1532 1550 1451 1514 1537 1557   1482   1562 1518   1451 1459    
B2PLYP=FULLultrafine         1549                              
Configuration interaction CID   1601 1601 1488 1532     1529                        
CISD   1612 1612 1497 1537     1532                        
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   1632 1632 1513 1545 1572 1480 1538 1572 1570   1517   1591 1544   1475 1483   1544
QCISD(T)         1538     1531       1510   1587 1538   1468 1473   284
QCISD(T)=FULL         1538   1473             1587 1541 1509 1468 1477 1475  
QCISD(TQ)         1535   1471             1585 1537 1507 1466 1473    
QCISD(TQ)=FULL         1536   1471             1585 1540 1508 1467 1478    
Coupled Cluster CCD   1599 1599 1481 1528 1555 1472 1524 1558 1556   1507   1576 1532   1470 1479    
CCSD         1540         1567   1514   1587 1541 1513 1474 1482 1483  
CCSD=FULL         1540         1567   1514   1587 1544 1515 1475 1486 1484  
CCSD(T)         1537 1566   1531       1509   1586 1537 1507 1467 1473 1473 1537
CCSD(T)=FULL         1537             1510   1586 1540 1508 1468 1477 1475  
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         1486 1528 1487 1526 1504 1504
density functional B3LYP         1462 1504 1458 1498 1475 1476
Moller Plesset perturbation MP2         1402 1457 1397 1450 1410 1409
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.