National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
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XIII Vibrations
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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 C2H6 (Ethane)

Experimental Ionization Energy is 11.52 ± 0.04 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
composite G3B3 11.366
G4 11.344

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF       10.755                          
density functional LSDA 11.322     11.287 11.240 11.327 11.401 11.343 11.206     11.210 11.323   11.276 11.324  
B1B95 11.140 11.131 11.113 11.084 11.303 11.072 11.348 11.073 10.984 11.074   10.970 11.053   11.005 11.053  
B3LYP 11.217 11.217 11.189 11.074 11.113 11.190 11.255 11.197 11.074 11.200 11.183 11.072 11.096 11.187 11.131 11.181 11.186
B3LYPultrafine       11.167                       11.179  
B3PW91 11.236 11.236 11.195 11.168 11.109 11.162 11.221 11.156 11.065 11.153   11.058 11.130        
mPW1PW91 11.257 11.257 11.216 11.187 11.123 11.176 11.235 11.164 11.075 11.163   11.072 11.136   11.097 11.137  
M06-2X 11.437 11.371 11.406 11.378 11.316 11.369 11.435 11.366 11.278 11.364   11.235 11.351   11.268 11.349  
PBE1PBE 11.208 11.208 11.170 11.140 11.140 11.128 11.186 11.114 11.026 11.114   11.022 11.088   11.049 11.087  
HSEh1PBE 11.200 11.200 11.162 11.133 11.068   11.181 11.109 11.020 11.111   11.015 11.085   11.044 11.085  
TPSSh       11.092   11.090     10.991       11.056        
wB97X-D   11.322   11.259   11.255   11.250   11.244   11.049 11.214     11.128  
B97D3                               10.853  
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 11.331 11.331 11.350 11.271 11.515 11.560 11.461 11.597 11.530 11.577 11.687 11.492 11.589 11.725 11.567 11.705 11.734
MP2=FULL 11.331 11.331 11.350 11.372 11.515 11.561 11.458 11.594 11.533 11.578   11.493 11.682 11.724 11.567 11.703 11.731
MP3       11.394   11.566                      
MP3=FULL       11.392   11.606                      
MP4 11.352     11.369       11.618         11.691        
Coupled Cluster CCD 11.406 11.406 11.415 11.421 11.590 11.628 11.502 11.664 11.601 11.642   11.570 11.728   11.638 11.746  
CCSD                         11.394        
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
Moller Plesset perturbation MP2         11.380 11.397 11.420 11.454 11.408 11.406
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.