National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
XIVReaction data
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 NH2 (Amino radical)

Experimental Ionization Energy is 10.78 ± 0.05 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  
composite G2 11.112
G3 11.054
G4 12.413
CBS-Q 11.101

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 7.766 8.901 8.901 9.061 9.478 9.399 9.483 9.425 9.415 9.466   9.374 9.486 9.517 9.536 9.534   9.486
density functional LSDA 9.894 11.036 11.036 11.273 11.627 11.616 11.800 11.695 11.693 11.666   11.548 11.802         11.802
SVWN                     13.303              
BLYP 9.528 10.482 10.482 10.696 11.031 10.995 11.201 11.057 11.057 11.032   10.915 11.170         11.170
B1B95 9.411 10.373 10.373 10.568 10.898 10.888 11.034 11.127 10.930 10.935   10.836 10.998         10.998
B3LYP 9.581 10.559 10.559 10.763 11.098 11.077 11.247 11.134 11.130 11.121 12.693 11.011 11.232 11.286 11.299 11.321 11.323 11.232
B3LYPultrafine         11.098                     12.741    
B3PW91 9.543 10.508 10.508 10.678 11.008 10.987 11.122 11.035 11.032 11.041   10.941 11.120         11.120
mPW1PW91 9.474 10.432 10.450 10.610 10.928 10.903 11.039 10.947 10.959 10.976   10.861 11.033         11.033
M06-2X     12.370                              
PBEPBE 9.537 10.520 10.520 10.705 11.016 10.999 11.178 11.049 11.049 11.051   10.941 11.159     11.259   11.159
TPSSh         12.573   12.696     12.567     12.643          
wB97X-D     12.223   12.466       12.475       12.519     12.581    
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 8.080 9.605 9.605 9.899 10.505 10.561 10.704 10.514 10.623 10.800 12.377 10.528 10.942   10.874 11.060   10.942
MP2=FULL 8.081 9.607     10.481 10.565 10.709 10.495 10.628     10.532            
MP3         10.473                          
MP3=FULL         12.090   12.281                      
MP4   9.642     10.490                          
B2PLYP                         12.518          
Configuration interaction CID         10.389     10.397                    
CISD         10.382                          
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   9.611 17.508   10.458 10.539 10.680 10.476 10.597     10.514 10.895         10.895
QCISD(T)         10.478 10.567 10.715 10.510       10.545 10.962         10.962
Coupled Cluster CCD   9.611     10.463 10.545 10.678 10.476       10.517 10.897         10.897
CCSD         10.454 10.538 10.677 10.473                    
CCSD(T)           10.567 10.714 10.509       10.545 10.961         10.961
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 9.078 9.433 9.081 9.428 9.090 9.090
density functional B3LYP 10.715 11.019 10.736 11.044 10.807 10.801
Moller Plesset perturbation MP2 9.918 10.498 9.982 10.543 9.974 9.980
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.