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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   1534 1591 1518 1573 1579 1537 1536   1584   1566 1571 1596 1575 1533  
density functional LSDA 2226     1513 1545     1494                  
BLYP   1571 1604 1550 1581 1585 1521 1527           1603 1570    
B3LYP   1561 1599 1542 1579 1583 1527 1530   1586   1561 1567 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     1590   1567                        
PBEPBE                         1559        
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   1539   1549   1545       1582   1540
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   1561 1602 1539 1580 1602   1536   1577   1583 1567 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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         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.