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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Phosphino anion PH2- PH3 Phosphine

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 1500
G3 1495
G3B3 1499
G3MP2 1461
G4 1504
CBS-Q 1496

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 2157 1526 1587 1511 1571 1576 1537 1537 1543 1582   1563 1569 1589 1571 1557 1532 1540 1543
density functional LSDA 2145 1527 1563 1509 1543 1545 1492 1495 1497 1547       1558 1526   1486 1491  
BLYP 2164 1563 1599 1543 1577 1581 1520 1527 1530 1583       1592 1562        
B1B95 2145   1589 1534 1573 1575 1529 1551 1536 1578       1586 1564   1524 1530  
B3LYP 2156 1554 1595 1536 1576 1579 1527 1530 1534 1582   1556 1561 1590 1564 1548 1520 1527 1529
B3LYPultrafine         1576                         1527  
B3PW91 2154 1546 1587 1533 1572 1575 1532 1534 1537 1578       1586 1563        
mPW1PW91 2152 1542 1586 1530 1569 1572 1529 1532 1537 1577       1583 1561        
M06-2X     1585   1561                            
PBEPBE 2162 1550 1586 1533 1567 1570 1517 1523 1526 1572     1553 1582 1555        
PBE1PBE         1566                            
HSEh1PBE   1541     1567   1525               1558        
TPSSh         1577   1537     1584         1570        
wB97X-D     1588   1572   1531   1537     1557   1531 1564     1533  
B97D3   1568     1588   1536   1545   1541       1575     1537  
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 2196 1551 1595 1530 1573 1593 1544 1534 1558 1573   1574 1559 1597 1562 1541 1513 1519  
MP2=FULL 2198 1550 1595 1530 1573 1594 1545 1533 1558 1574       1598 1567 1543   1527  
MP3         1579   1565                        
MP3=FULL         1579   1553                        
MP4   1562     1581       1568           1568        
B2PLYP         1575                   1563        
Configuration interaction CID   1561 1604 1540 1582     1544                      
CISD     1604 1540 1582     1545                      
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   1564 5645 1542 1583 1603 1555 1545 1570 1582       1608 1572        
QCISD(T)         1583                 1609 1570   1524 1527  
Coupled Cluster CCD   1564 1605 1542 1582 1603 1555 1544 1570 1582       1608 1572   1527 1532  
CCSD         1583                            
CCSD(T)                           1609 1569   1524 1527  
CCSD(T)=FULL         1583                            
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         1502 1561 1500 1551 1538 1537
density functional B3LYP         1517 1557 1514 1551 1558 1561
Moller Plesset perturbation MP2         1520 1551 1513 1539 1569 1561
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.