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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Be2 (Beryllium diatomic)

Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 0.453
G3 0.511
G3B3 0.510
G4 0.502
CBS-Q 0.421

Electron Affinities in eV
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 -3.637 -1.008 -1.008 -1.218 1.022 -1.138 -0.399 -0.580 -0.580 2.263 -0.332 -0.639 -0.489 -0.434 -0.346 -0.335 -0.332
density functional LSDA -2.226 0.792 0.792 0.531 0.543 0.543 1.188 1.067 1.067 0.599   0.993 1.129   1.208 1.230  
SVWN   0.792     0.543   1.188       1.744            
BLYP -3.089 0.059 0.059 -0.199 -0.162 -0.184 0.523 0.340 0.340 -0.120   0.274 0.416        
B1B95 -3.096 0.001 0.001 -0.205 -0.184 -0.184 0.446 0.282 0.282 -0.145   0.240 0.347   0.470 0.477  
B3LYP -2.864 0.156 0.156 -0.098 -0.077 -0.077 0.594 0.440 0.440 -0.016 0.621 0.380 0.512 0.559 0.623 0.637 0.642
B3LYPultrafine         -0.077                     0.637  
B3PW91 -2.852 0.318 0.318 0.064 0.088 0.088 0.658 0.556 0.556 0.142   0.516 0.617        
mPW1PW91 -2.866 0.290 0.290 0.038 0.065 0.065 0.639 0.532 0.532 0.120   0.493 0.596        
M06-2X     0.538   -0.374                        
PBEPBE -3.012 0.341 0.341 0.086 0.105 0.105 0.724 0.587 0.587 0.163   0.539 0.653        
PBE1PBE         0.050                        
HSEh1PBE   0.858     0.047               1.139        
TPSSh         0.643   1.188     0.694     1.123        
wB97X-D     0.810   0.578       1.055       1.111     1.201  
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 -3.977 -0.710 -0.710 -0.911 -0.540 -0.580 0.178 0.106 0.066 2.582 0.887 -0.006 0.252 0.335 0.338 0.433 0.456
MP2=FULL -3.982 -0.712 -0.712 -0.913 -0.566 -0.566 0.190 0.079 0.079 -0.272   0.002 0.347 0.370   0.520 0.492
MP3         -0.553                        
MP3=FULL         0.628   0.212                    
MP4   -0.773     -0.491       0.147       0.329        
B2PLYP         -0.295               0.363        
Configuration interaction CID   -0.934 -0.934 -1.161 -0.789     -0.132                  
CISD   -0.890 -0.890 -1.116 -0.726     -0.084                  
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   -0.949 -0.949 -1.183 -0.762 -0.762 3.383 -0.102 -0.102 -0.394   -0.157 0.088        
QCISD(T)         -0.534             0.045 0.273   0.356 0.433  
Coupled Cluster CCD   -1.003 -1.003 -1.239 -0.844 -0.844 -0.130 -0.167 -0.167 -0.506   -0.222 0.021   0.102 0.182  
CCSD(T)                       0.032 0.262 0.333 0.347 0.425 0.443
CCSD(T)=FULL         -0.531                 0.368     0.477
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

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -0.611 -0.539 -0.539 -0.458 -0.618 -0.611
density functional B3LYP 0.353 0.373 0.407 0.470 0.458 0.442
Moller Plesset perturbation MP2 -0.403 -0.018 -0.239 0.158 -0.295 -0.282
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.