National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for BeF (Beryllium monofluoride)

Experimental Ionization Energy is 9.3 ± 1 eV
Please note! These calculated ionizataion 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.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 9.033
G3 9.133
G4 9.113
CBS-Q 9.052

Ionization Energies 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 cc-pV(T+d)Z
hartree fock HF 7.596 8.995 8.995 9.214 8.885 8.885 8.993 8.997 8.997 8.847 9.009 9.147 8.912 8.898   8.911 8.903 8.912
ROHF   8.985 8.985   8.878 8.878 8.988 8.991       9.147 8.912          
density functional LSDA 8.080 9.433 9.433 9.620 9.367 9.367 9.535 9.496 9.496 9.367   9.599 9.449   9.588     9.449
SVWN   9.433     9.367   9.535       9.572              
BLYP 7.621 8.978 8.978 9.160 8.931 8.931 9.131 9.056 9.056 8.939   9.161            
B1B95 7.710 8.998 8.998 9.200       9.038 9.038 8.903   9.167            
B3LYP 7.852 9.179 9.179 9.373 9.112 9.112 9.284 9.230 9.230 9.108 9.305 9.349 9.181 9.181   9.202 9.195 9.181
B3LYPultrafine         9.112                     9.202    
B3PW91 7.901 9.181 9.181 9.388 9.097 9.097 9.242 9.210 9.210 9.081   9.335 9.143          
mPW1PW91 7.905 9.159 9.185 9.393 9.073 9.073 9.221 9.186 9.209 9.077     9.138         9.138
M06-2X     8.960   8.960                          
PBEPBE 7.750 9.086 9.086 9.275 9.019 9.019 9.199 9.133 9.133 9.015   9.256 9.086         9.086
PBE1PBE         9.072                          
HSEh1PBE   9.158     9.070   9.221           9.117          
TPSSh         9.006   9.146     8.985     9.043          
wB97X-D     8.906   8.806       8.942       8.864     8.877    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 7.263 8.808 8.808 9.036 8.832 8.832 8.998 8.938 8.938 8.842 8.959 9.051 8.928 8.935 9.069 8.957   8.928
MP2=FULL 7.262 8.811     8.831 8.831 8.995 8.945 8.945         8.946        
MP3         8.898                          
MP3=FULL         8.896   9.040                      
MP4         8.843               8.946          
B2PLYP         8.952               9.028          
Configuration interaction CID         8.892     8.998                    
CISD         8.885                          
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   8.858     8.878 8.878 9.034 8.991 8.991     9.102 8.973         8.973
QCISD(T)         8.881                          
Coupled Cluster CCD         8.892     9.001       9.119            
CCSD         8.889                          
CCSD(T)                       9.104 8.976   9.116 9.004   8.976
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 cc-pV(T+d)Z

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9.504 9.161 9.442 9.092 9.463 9.153
density functional B3LYP 9.612 9.304 9.561 9.252 9.638 9.269
Moller Plesset perturbation MP2 9.377 9.145 9.338 9.094 9.312 8.906
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.