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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
formaldehyde anion H2CO- CH2OH Hydroxymethyl radical

Bonding changes

Bond type C=O lost 1
Bond type H-O gained 1
Bond type C-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1473
G3 1477
G3B3 1479
G3MP2 1479
G4 1476
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2023 1641 1641 1595 1603 1620 1556 1584 1605 1624 1557 1573 1576 1611 1589 1576 1550 1486 1555
ROHF   1645 1645 1599 1608 1625 1568 1589 1610     1588   1616 1594 1593 1500 1486 1478
density functional LSDA   1578     1542 1555 1451 1504 1523 1558   1484   1541 1506   1441 1437  
BLYP 1970 1604 1604 1555 1567 1581 1472 1531 1549 1584   1507   1563 1530   1457    
B1B95 1967 1609 1609 1565 1571 1590 1503 1577 1567 1594   1526   1577 1547   1488 1481  
B3LYP 1975 1609 1609 1562 1574 1588 1492 1542 1561 1592 1496 1521 1527 1573 1543 1526 1484 1480 1476
B3LYPultrafine   1609     1574 1588 1492 1542       1521   1573 1542   1484 1415  
B3PW91 1975 1608 1608 1562 1575 1589 1503 1547 1565 1593   1530   1577 1550   1493    
mPW1PW91 1977 1607 1610 1565 1575 1589 1504 1547 1569 1596   1534   1577 1551   1498 1493  
M06-2X 1973 1603 1603 1556 1569 1583 1501 1543 1561 1586   1523   1572 1542   1498 1499  
PBEPBE 1970 1598 1598 1551 1564 1578 1476 1531 1549 1582 1481 1511 1516 1562 1532   1460 1455  
PBEPBEultrafine   1598     1564 1578 1476 1531       1511   1562 1532   1460 1455  
PBE1PBE 1979 1606 1606 1561 1574 1574 1501 1546 1565 1593   1529   1576 1549   1493 1487  
HSEh1PBE 1978 1607 1607 1561 1573 1588 1500 1545 1564 1592   1528   1575 1548   1491 1486  
TPSSh   1609 1609 1564 1576 1589 1503 1549   1593   1531   1577 1550   1492 1486  
wB97X-D     1612   1578   1510   1568     1533   1510 1554        
B97D3   1610     1577   1502   1564   1506       1549     1479  
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 2051 1627 1627 1566 1572 1598   1548 1580 1592   1538 1533 1586 1551 1528 1488 1492  
MP2=FULL 2052 1627 1627 1566 1572 1598 1504 1548 1580 1592   1538   1587 1554 1530 1488 1495 1494
ROMP2 2050 1619 1619 1560 1567 1593   1542 1574 1587   1532   1581 1546   1481    
MP3         1587   1613         1558   1601 1569        
MP3=FULL         1587   1528         1558   1602 1572        
MP4   1632     1578       1585     1544   1593 1556   1492 1497  
MP4=FULL   1632     1578       1586         1593 1559   1493 1500  
B2PLYP 1999 1615 1615 1563 1573 1592 1496 1545 1568 1592   1527   1578 1546     1492  
B2PLYP=FULL 1999 1615 1615 1563 1573 1592 1496 1545 1568 1592   1527   1578 1547     1487  
B2PLYP=FULLultrafine         1586                            
Configuration interaction CID   1642 1642 1585 1592     1571                      
CISD   1641 1641 1584 1590     1569                      
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   1640 1640 1581 1587 1612 1523 1564 1594 1606   1555   1600 1567        
QCISD(T)         1583     1559       1549   1597 1562     1505  
QCISD(T)=FULL         1583   1518             1598 1565 1541      
Coupled Cluster CCD   1641 1641 1582 1589 1614 1528 1566 1596 1608   1557   1602 1570   1512 1519  
CCSD         1588             1556   1601 1568 1548      
CCSD=FULL         1588             1556   1602 1571 1550      
CCSD(T)         1583 1610   1559       1550   1598 1562 1540 1502 1506  
CCSD(T)=FULL         1583             1550   1598 1565   1503    
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         1565 1574 1557 1566 1572 1572
density functional B3LYP         1534 1547 1518 1529 1539 1539
Moller Plesset perturbation MP2         1532 1538 1516 1524 1536 1535
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.