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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
chlorine monoxide anion ClO- HOCl hypochlorous acid

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1457
CBS-Q 1445

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1856 1490 1524 1439 1524 1541 1491 1506 1525 1549   1508 1519 1541 1531 1489 1500
density functional LSDA 1993 1257 1596 1508 1544 1557 1459 1507 1525 1551       1563 1508 1454  
BLYP 1986 1600 1607 1522 1560 1573 1469 1522 1539 1570       1577 1527    
B1B95 1946   1586 1504 1547 1566 1486 1523 1542 1565       1569 1527 1475 1481
B3LYP 1954 1577 1589 1505 1552 1565 1477 1519 1537 1564   1503 1509 1569 1528 1472 1478
B3LYPultrafine         1551                       1478
B3PW91 1954 1577 1588 1507 1553 1567 1489 1524 1543 1565       1570 1533    
mPW1PW91 1948 1570 1585 1504 1549 1563 1486 1522 1543 1565       1566 1530    
M06-2X     1576   1541                        
PBEPBE 1990 1599 1606 1521 1559 1572 1476 1526 1544 1568     1509 1576 1530    
PBE1PBE         1550                        
HSEh1PBE   1572     1550   1485               1530    
TPSSh         1552   1485     1564         1531    
wB97X-D     1585   1553   1489   1543     1512   1489 1534   1491
B97D3   1602     1569   1492   1555   1491       1543   1491
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1958 1590 1593 1518 1553 1582   1536 1575 1561   1532 1520 1592 1542 1480 1482
MP2=FULL   1590     1553 1582 1498 1537 1576 1562       1592 1545    
MP3         1552                        
MP3=FULL         1553   1510                    
MP4         1553                   1547    
B2PLYP         1549                   1531    
Configuration interaction CID         1551     1535                  
CISD   1571     1549                        
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1579     1553 1581 1502 1535 1573 1565       1590 1548    
QCISD(T)         1552                        
Coupled Cluster CCD         1556     1540           1593      
CCSD         1553                        
CCSD(T)                             1548    
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 aug-cc-pVDZ aug-cc-pVTZ

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         1414 1495 1418 1494 1426 1434
density functional B3LYP         1465 1510 1464 1506 1487 1491
Moller Plesset perturbation MP2         1484 1510 1482 1504 1504 1507
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.