National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for AsH2 (Arsenic dihydride)

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 PM6  
composite G2 9.347
G3B3 9.489
G4 9.472
CBS-Q 9.377

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
hartree fock HF 6.968 8.957 8.909 9.143 8.977 8.967 8.985 8.948 8.940 8.993 8.934 8.944 8.949 8.950 8.950 8.950 8.948
density functional LSDA 8.102 9.924 9.924 10.098 9.988 9.999 10.036 10.011 10.022 10.009   9.990 10.025   10.025 10.023  
SVWN   9.899     9.988   10.036                    
BLYP 7.464 9.150 9.176 9.346 9.245 9.248 9.305 9.291 9.294 9.253   9.247 9.295        
B1B95 7.698 3.561 9.290 9.493 9.363 9.564 9.395 9.355 9.356 9.375   9.348 9.354   9.370 9.355  
B3LYP 7.680 9.394 9.404 9.589 9.472 9.473 9.515 9.496 9.497 9.481 9.489 9.468 9.498 9.502 9.504 9.497 9.495
B3LYPultrafine         9.472                     9.497  
B3PW91 7.799 9.505 9.508 9.687 9.566 9.568 9.592 9.555 9.556 9.579   9.549 9.562        
mPW1PW91 7.793 9.504 9.503 9.686 9.563 9.564 9.592 9.554 9.554 9.576   9.546 9.562   9.564 9.564  
M06-2X     9.475   9.475                        
PBEPBE 7.672 9.359 9.378 9.546 9.445 9.449 9.492 9.460 9.462 9.454   9.435 9.466   9.473 9.469  
PBEPBEultrafine         9.445                        
PBE1PBE         9.536                        
HSEh1PBE   9.461     9.522               9.520        
TPSSh                   9.537              
wB97X-D     9.345   9.395   9.422   9.373   9.377 9.422 9.371     9.370  
B97D3   9.313     9.396       9.407             9.440  
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 6.762 8.916 9.133 9.120 9.186 9.215 9.240 9.185 9.229 9.318 9.265 9.231 9.399   9.310 9.428 9.461
MP2=FULL 6.759 8.913 9.131 9.107 9.205 9.236 9.260 9.228 9.275 9.352   9.229 9.390 9.432 9.307 9.420 9.449
MP3         9.169                        
MP4   8.852     9.155       9.208       9.402        
Configuration interaction CID   8.853 9.058 9.058 9.119     9.116                  
CISD   8.851 9.063 9.055 9.123     9.121                  
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   8.835 9.070 9.039 9.128 9.153 9.177 9.130 9.169 9.285   9.155 9.348   9.249 9.378  
QCISD(T)         9.136             9.166 9.379   9.273    
Coupled Cluster CCD   8.838 9.063 9.043 9.122 9.150 9.175 9.123 9.166 9.273   9.154 9.334   9.241 9.363  
CCSD         9.126             9.154 9.346        
CCSD(T)         9.135             9.166 9.379 9.437 9.272 9.415 9.452
CCSD(T)=FULL         9.147             9.163 9.368   9.268 9.405  
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

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 9.119   9.118   9.164 9.097
density functional B3LYP 9.632   9.635   9.622 9.587
Moller Plesset perturbation MP2 9.073   9.073   9.090 9.032
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.