return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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
Silyl anion SiH3- SiH4 Silane

Bonding changes

Bond type H-Si changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1525
G3 1522
G3B3 1525
G3MP2 1469
G4 1527
CBS-Q 1527

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 2100 1550 1599 1543 1592 1598 1576 1578 1586 1604   1585 1593 1591 1593 1587 1568 1579 1582
density functional LSDA 2053 1523 1538 1514 1529 1531 1503 1509 1511 1531       1523 1515   1491 1500  
BLYP 2061 1558 1581 1547 1570 1574 1540 1548 1552 1576       1565 1559        
B1B95 2068   1580 1548 1571 1574 1550 1568 1558 1576       1567 1563   1539 1548  
B3LYP 2067 1558 1585 1548 1576 1580 1551 1556 1561 1582   1560 1566 1571 1567 1560 1539 1550 1554
B3LYPultrafine         1575                         1550  
B3PW91 2068 1553 1578 1547 1571 1575 1552 1556 1560 1577       1568 1564        
mPW1PW91 2069 1552 1577 1546 1571 1574 1552 1556 1560 1577       1568 1565        
M06-2X     1591   1567                            
PBEPBE 2062 1547 1566 1538 1557 1560 1531 1538 1542 1561     1546 1553 1547        
PBE1PBE         1565                            
HSEh1PBE   1548     1565   1545               1558        
TPSSh         1581   1563     1588         1578        
wB97X-D     1584   1579   1560   1567     1566   1588 1572     1559  
B97D3   1564     1582   1556   1565   1558       1573     1555  
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 2120 1564 1595 1552 1584 1603 1577 1567 1589 1587   1582 1574 1583 1574 1565 1545 1554  
MP2=FULL 2122 1564 1594 1552 1583 1603 1578 1566 1588 1587       1584 1578 1571   1558  
MP3         1583   1551                        
MP3=FULL         1583   1580                        
MP4   1570     1582       1591                    
B2PLYP         1580                   1570        
Configuration interaction CID   1570 1597 1559 1586     1569                      
CISD   1570 1597 1558 1586     1569                      
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   1570 5189 1558 1583 1605 1580 1566 1592 1590       1586 1575        
QCISD(T)         1582                 1584 1570   1543 1551  
Coupled Cluster CCD   1571 1596 1559 1584 1606 1581 1566 1593 1591       1586 1576   1549    
CCSD         1584                            
CCSD(T)         1583                 1584 1570   1543 1551  
CCSD(T)=FULL         1582                            
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         1544 1593 1536 1576 1574 1560
density functional B3LYP         1542 1570 1532 1554 1575 1567
Moller Plesset perturbation MP2         1551 1575 1540 1555 1587 1575
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.