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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
boron monosulfide anion BS- HBS hydrogen boron sulfide

Bonding changes

Bond type H-B gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3  
G3B3  
G3MP2  
G4 1515
CBS-Q 1513

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 2249 1551 1574 1562 1591 1594 1540 1551 1556 1595 1547 1570 1560 1554 1533 1545 1547
density functional LSDA 2152 1270 1570 1569 1582 1584 1513 1533 1537 1580   1555 1536   1506    
SVWN   1555     1582   1513       1523            
BLYP   1584 1599 1596 1611 1614 1537 1562 1566 1610   1585 1568        
B1B95 2149 1314 1589 1586 -3916 1606 1543 1560 1565 1603   1578 1566   1536 1547  
B3LYP 2161 1579 1596 1591 1609 1612 1543 1563 1567 1609 1555 1583 1569 1561 1536 1549 1551
B3LYPultrafine         -3911                     1549  
B3PW91   1570 1587 1586 1603 1605 1547 1562 1566 1604   1579 1568        
mPW1PW91 2217 1566 1586 1584 1599 1601 1543 1559 1566 1603   1575 1565        
M06-2X     1594   1594                        
PBEPBE   1570 1586 1585 1600 1602 1533 1555 1559 1600   1575 1560        
PBE1PBE         1598                        
HSEh1PBE   1566     1599   1541           1563        
TPSSh         1608   1553     1610     1574        
wB97X-D     1584   1599   1541   1562   1550 1541 1563     1547  
B97D3   1582     1615       1573             1554  
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   1594 1603 1605 1614 1632 1560 1563 1583 1606 1569 1589 1568   1532 1545  
MP2=FULL   1594     1616 1634 1562 1564 1584 1610   1590 1574        
MP3         1607                        
MP3=FULL         1609   1561                    
MP4         1612               1565        
B2PLYP         1611               1568        
Configuration interaction CID         1605     1558                  
CISD         1607                        
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   1591     1607 1626 1559 1557 1578 1599   1584 1565        
QCISD(T)         1609                        
Coupled Cluster CCD         1604     1555       1582          
CCSD         1606                        
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 1514 1544 1512 1543 1540 1546
density functional B3LYP 1532 1552 1530 1551 1566 1573
Moller Plesset perturbation MP2 1544 1555 1540 1551 1579 1583
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.