National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for AsH3 (Arsine)

Experimental Ionization Energy is 10.06 ± 0.03 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 PM6  
composite G2 9.699
G3B3 9.767
G4 9.792
CBS-Q 10.057

Ionization Energies in eV
Methods with standard basis sets
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
hartree fock HF 8.516 8.569 8.748 8.629 8.555 8.551 8.591     8.520 8.536 8.508 8.506 8.530 8.506
density functional SVWN                   10.357          
BLYP 9.402 9.614 9.692 9.678 9.619 9.654 9.718       9.605 9.664      
B1B95 15.247 9.503 9.553 9.556 9.202 9.513 9.583       9.516 9.528   9.541  
B3LYP 9.556 9.757 9.836 9.819 9.759 9.779 9.836   9.733 9.773 9.738 9.776 9.764 9.778 9.776
B3LYPultrafine       9.822                     9.779
B3PW91 9.529 9.730 9.797 9.784 9.725 9.726 9.763       9.688 9.703      
mPW1PW91 9.482 9.679 9.746 9.732 9.672 9.676 9.717       9.638 9.655      
M06-2X   -217.265                          
PBEPBE 9.456 9.678 9.728 9.732 9.672 9.692 9.742       9.645 9.682   9.688  
PBEPBEultrafine       9.735                      
PBE1PBE       9.702                      
TPSSh       9.754   9.696     9.662     9.667      
wB97X-D   9.755   9.786       9.719       9.718     9.718
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
Moller Plesset perturbation MP2 8.779 9.212 9.043 9.272 9.284 9.287 9.274     9.336 9.297 9.521   9.402 9.573
MP2=FULL 8.779 9.216 9.044 9.296 9.308 9.309 9.317       9.298 9.536      
MP3       9.339                      
MP3=FULL       9.349   9.366                  
MP4 8.838     9.366                      
B2PLYP                       9.633      
Configuration interaction CID 8.794 9.190 9.057 9.263     9.257                
CISD 8.801 9.198 9.063 9.271     9.264                
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
Quadratic configuration interaction QCISD 8.842 9.283 9.105 9.351 9.354 9.354 9.349       9.357 9.550      
QCISD(T) 8.842     9.368 9.376 9.377 9.375       9.383 9.610   9.505  
Coupled Cluster CCD 8.832 9.267 9.096 9.336 9.346 9.346 9.335       9.350 9.542      
CCSD(T) 8.842     9.367 9.376 9.377 9.374       9.383 9.609   9.504  
CCSD(T)=FULL       9.379                      
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

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 8.571   8.627   8.645 8.691
density functional B3LYP 9.682   9.753   9.694 9.764
Moller Plesset perturbation MP2 8.877   8.945   8.920 8.975
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.