return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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

20 10 26 10 44
Name Species   Species Name
silicon dihydride anion SiH2- SiH3 Silyl radical

Bonding changes

Bond type H-Si changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 1467

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 2107 1500 1541 1491 1532 1537 1514 1520 1527 1542   1526 1534 1533 1525 1506 1515 1518 1515
ROHF   1502 1546 1493 1536 1542 1505 1525 1531       1541 1541 1532 1512 1522 1525  
density functional LSDA 2057 1684 1488 1462 1478 1480 1448 1459 1462 1480     1477 1468   1438 1445    
BLYP 2075 1507 1528 1495 1516 1520 1482 1496 1500 1521     1516 1508          
B1B95 2076   1527 1496 1517 1512 1492 1501 1506 1521     1516 1512   1482 1490    
B3LYP 2077 1506 1530 1496   1524 1492 1502 1507 1525   1506 1519 1513 1502 1481 1490 1493  
B3LYPultrafine         1519                       1490    
B3PW91 2076 1501 1524 1494 1516 1520 1495 1503 1507 1521     1516 1512          
mPW1PW91 2077 1500 1523 1493 1516 1519 1495 1503 1507 1521     1516 1512          
M06-2X     1532   1516                            
PBEPBE 2073 1496 1514 1486 1505 1508 1477 1488 1492 1508     1505 1498          
PBE1PBE         1510                            
HSEh1PBE   1496     1511   1488             1505          
TPSSh         1526   1506     1532       1524          
wB97X-D     1528   1521   1499   1511     1510 1530 1515     1497    
B97D3   1514     1530   1505   1518   1506 1517   1523     1502    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2131 1515 1538 1502 1525 1544 1516 1511 1533 1528   1526 1530 1519   1487 1494    
MP2=FULL 2133 1515 1537 1502 1524 1544 1516 1509 1533 1527     1531 1522     1499    
ROMP2 2198   1734 1624 1720 1776 1753 1716 1788 1826     1793 1852   1775      
MP3         1525   1521                        
MP3=FULL         1524   1517                        
MP4   1522     1524       1535                    
B2PLYP         1522                 1515          
Configuration interaction CID   1522 1540 1509 1527     1512                      
CISD   1522 1540 1508 1527     1512                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1523 1539 1509 1525 1546 1517 1510 1536 1528     1531 1518          
QCISD(T)         1525               1530 1514   1483 1489    
Coupled Cluster CCD   1523 1539 1509 1526 1546 1518 1511 1537 1529     1532 1519   1488      
CCSD         1526                            
CCSD(T)                         1531 1514   1483      
CCSD(T)=FULL         1525                            
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1488 1529 1482 1516 1527 1511     1532
density functional B3LYP 1487 1511 1480 1501 1526 1516     1511
PBEPBE                 1496
Moller Plesset perturbation MP2 1498 1512 1488 1497 1543 1527     1517
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.