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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Beryllium monoxide anion BeO- BeOH beryllium hydroxide

Bonding changes

Bond type Be=O lost 1
Bond type H-O gained 1
Bond type Be-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 1506

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF     1612         1593       1601
density functional LSDA                       1508
SVWN 1522   1532 1489       1498        
BLYP     1550                  
B1B95                       1550
B3LYP               1535       1545
B3LYPultrafine                     1533  
mPW1PW91                       1557
M06-2X   1567 1567                  
PBEPBE                       1526
PBE1PBE     1568                  
HSEh1PBE     1568 1534           1552    
TPSSh     1559 1525     1578     1543    
wB97X-D   1578 1577 1544   1565   1553 1544 1561 1549  
B97D3 1543   1551     1534         1523  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     1546   1515     1542       1541
MP2=FULL                     1528  
MP3       1628                
MP3=FULL     1576 1554                
MP4                   1538    
B2PLYP     1555             1539    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                       1556
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
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.