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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
phosphorus monohydride anion PH- PH2 Phosphino radical

Bonding changes

Bond type H-P changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G4 1514
CBS-Q 1509

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   1534 1591 1518 1573 1579 1537 1536   1584 1566 1596 1575 1533  
density functional LSDA 2226     1513 1545     1494              
SVWN   1533     1537   1492       1524        
BLYP   1571 1604 1550 1581 1585 1521 1527       1603 1570    
B3LYP   1561 1599 1542 1579 1583 1527 1530   1586 1561 1600 1571 1523  
B3LYPultrafine                             1529
B3PW91   1553 1592 1538 1575 1579 1533 1534   1582   1595 1569    
mPW1PW91   1548     1572 1576 1531 1533       1593 1568    
M06-2X     1567   1567                    
PBE1PBE         1569                    
HSEh1PBE   1548     1570   1527           1565    
TPSSh         1580   1539     1588     1576    
wB97X-D     1591   1574   1531   1538   1561 1531 1569   1534
B97D3   1574     1592       1549           1540
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   1561 1602 1539 1580 1602   1536   1577 1583 1609 1571 1521  
MP2=FULL   1561     1580 1603 1550 1535       1611      
MP3                              
MP3=FULL         1587                    
MP4   1574     1589               1575    
B2PLYP         1579               1571    
Configuration interaction CID         1589     1546              
CISD         1590                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1576     1591 1613 1560 1547 1577     1621 1579    
QCISD(T)         1592             1623 1577    
Coupled Cluster CCD   1576     1590 1612 1560 1546       1621 1578    
CCSD         1591                    
CCSD(T)                       1623 1577    
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 aug-cc-pVDZ aug-cc-pVTZ

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 1505 1559 1504 1553 1549 1547
density functional B3LYP 1520 1557 1520 1555 1568 1570
Moller Plesset perturbation MP2 1526 1552 1520 1544 1580 1573
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.