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Calculated Proton Affinity

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Name Species   Species Name
aluminum dihydride anion AlH2- AlH3 aluminum trihydride

Bonding changes

Bond type H-Al changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1529
G3 1526
G3B3 1527
G3MP2 1503
G4 1528
CBS-Q 1534

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 2333 1558 1589 1548 1582 1586 1571 1572 1577 1589 1582 1581 1581 1575 1562 1568 1570
density functional LSDA 2253 1517 1528 1509 1522 1524 1506 1509 1511 1524   1518 1516   1497 1504  
SVWN   1517     1522   1506       1518            
BLYP 2276 1557 1572 1547 1565 1568 1546 1550 1553 1569   1561 1560        
B1B95 2281 1432 1572 1548 1566 1569 1553 1562 1558 1570   1563 1563   1543 1550  
B3LYP 2285 1559 1577 1551 1571 1574 1556 1558 1561 1576 1569 1568 1567 1561 1545 1553 1555
B3LYPultrafine         1571                     1553  
B3PW91 2285 1555 1571 1548 1567 1569 1555 1557 1559 1571   1564 1564        
mPW1PW91 2335 1553 1571 1546 1566 1568 1554 1556 1559 1571   1564 1564        
M06-2X     -1845   1559                        
PBEPBE 2274 1542 1555 1534 1550 1552 1534 1538 1541 1554   1547 1546        
PBE1PBE         1559                        
HSEh1PBE   1547     1560   1547           1557        
TPSSh         1576   1565     1581     1576        
wB97X-D     1579   1573   1561   1565   1570 1586 1569     1558  
B97D3   1565     1576       1565             1557  
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 2345 1566 1583 1555 1576 1593 1577 1564 1585 1583 1589 1580 1575   1553 1559  
MP2=FULL 2347 1566 1582 1555 1575 1593 1576 1562 1584 1582   1581 1577     1567  
MP3         1572   1568                    
MP3=FULL         1572   1575                    
MP4   1566     1569       1582                
B2PLYP         1573               1570        
Configuration interaction CID   1566 1579 1555 1572     1560                  
CISD   1566 1578 1555 1571     1559                  
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   1564 4813 1553 1568 1587 1572 1555 1581 1577   1573 1568        
QCISD(T)         1566             1571 1564   1542 1550  
Coupled Cluster CCD   1565 1577 1554 1569 1589 1573 1556 1582 1579   1575 1570   1547 1556  
CCSD         1568                        
CCSD(T)                       1571 1565   1542 1550  
CCSD(T)=FULL         1566                        
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 1552 1585 1542 1570 1567 1575
density functional B3LYP 1553 1574 1544 1562 1566 1577
Moller Plesset perturbation MP2 1558 1572 1546 1556 1575 1587
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.