return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
flourine oxide anion FO- HOF Hypofluorous 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 1473
CBS-Q 1466

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 2120 1571 1571 1464 1548 1564 1493 1526 1545 1577 1513 1556 1542 1529 1498 1511 1514 1542
density functional SVWN   1664     1591   1473       1502              
BLYP 2215 1682 1682 1553 1600 1613 1471 1554 1571 1619   1610 1551         1551
B1B95 2170 1653 1653 1541 1589 1613 1507 1564 1582 1622   1609 1559   1498 1507   1559
B3LYP 2185 1655 1655 1533 1589 1602 1481 1548 1565 1609 1510 1598 1550 1527 1484 1491 1493 1550
B3LYPultrafine         1589                     1491    
B3PW91 2182 1650 1650 1535 1593 1607 1499 1554 1573 1615   1602 1561         1561
mPW1PW91 2177 1643 1646 1532 1589 1603 1497 1552 1573 1614   1598 1560         1560
M06-2X     1579   1579                          
PBEPBE 2215 1677 1677 1554 1605 1618 1486 1562 1580 1625   1614 1563         1563
PBE1PBE         1592                          
HSEh1PBE   1646     1591   1496           1560          
TPSSh         1594   1495     1615     1560          
wB97X-D     1643   1590   1497   1571   1524 1497 1561     1510    
B97D3   1672     1607       1584             1508    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 2203 1654 1654 1530 1581 1609   1560 1597 1609 1538 1616 1571   1499 1508   1571
MP2=FULL   1654     1581 1610 1502 1560 1597 1610   1616 1575   1499      
MP3         1580                          
MP3=FULL         1580   1514                      
MP4         1577               1569          
B2PLYP         1581               1554          
Configuration interaction CID         1575     1557                    
CISD   1644     1572                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1656     1574 1603 1496 1556 1592 1602   1611 1567         1567
QCISD(T)         1578                          
Coupled Cluster CCD         1580     1562       1615            
CCSD         1577                          
CCSD(T)         1578             1616 1570   1493 1505   1570
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1428 1504 1429 1504 1436 1436
density functional B3LYP 1476 1529 1472 1523 1492 1492
Moller Plesset perturbation MP2 1473 1524 1473 1520 1487 1487
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.