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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  

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF     1612           1593 1601       1601
density functional LSDA                           1508
BLYP     1550                      
B1B95                           1550
B3LYP                 1535 1547       1545
B3LYPultrafine                         1533  
mPW1PW91                           1557
M06-2X   1571 1567                      
PBEPBE                   1527       1526
PBE1PBE     1568                      
HSEh1PBE 1563   1568 1534               1552    
TPSSh     1559 1525     1578         1543    
wB97X-D   1578 1577 1544   1565     1553   1544 1561 1549  
B97D3 1543   1551 1517   1534   1523       1532 1523  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     1546   1515         1544       1541
MP2=FULL                         1528  
MP3                            
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.