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
carbon monophosphide anion CP- HCP HCP

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1507
CBS-Q 1502

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
hartree fock HF 2254 1569 1593 1554 1572 1577 1533 1546 1553 1579 1548 1569 1561 1551 1523 1539 1542
density functional LSDA 2072 1317 1586 1557 1564 1568 1506 1531 1537 1565   1558 1538   1499    
SVWN   1568     1564   1506       1522            
BLYP   1588 1606 1577 1585 1590 1521 1550 1557 1587   1579 1560        
B1B95 2076 1351 1602 1573 1579 1587 1533 1554 1560 1585   1575 1560   1521 1535  
B3LYP 2087 1587 1606 1576 1585 1590 1530 1554 1560 1588 1548 1579 1564   1521 1536  
B3LYPultrafine         1585                     1536  
B3PW91   1581 1600 1572 1582 1587 1536 1555 1561 1586   1576 1564        
mPW1PW91 2171 1577 1600 1571 1579 1584 1534 1552 1561 1586   1573 1562        
M06-2X     1575   1575                        
PBEPBE   1578 1596 1569 1577 1582 1521 1547 1553 1580   1572 1556        
PBE1PBE         1578                        
HSEh1PBE   1577     1578   1531           1560        
TPSSh         1582   1536     1587     1565        
wB97X-D     1604   1582   1534   1561   1550 1534 1564     1540  
B97D3   1588     1589       1564             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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   1612 1613 1593 1591 1611 1547 1562 1582 1584 1563 1587 1564   1518 1532  
MP2=FULL   1612     1593 1614 1549 1563 1584 1589   1589 1573        
MP3         1595                        
MP3=FULL         1597   1563                    
MP4                         1555        
B2PLYP         1585               1561        
Configuration interaction CID         1595     1567                  
CISD   1610     1592                        
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
Quadratic configuration interaction QCISD   1614     1592 1612 1552 1563 1583 1586   1591 1568        
QCISD(T)         1591                        
Coupled Cluster CCD         1598     1569       1596          
CCSD         1595                        
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

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 1521 1535 1518 1535 1559 1550
density functional B3LYP 1534 1538 1531 1538 1578 1570
Moller Plesset perturbation MP2 1553 1536 1542 1533 1592 1581
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.