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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 G3 11.054
G4 11.094
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 7.766 8.901 8.901 9.061 9.438 9.399 9.483 9.425 9.415 9.466 9.555 9.440 9.507 9.374 9.486 9.517 9.536 9.534 9.534
ROHF   9.069 9.069   9.578 9.540 9.863 9.564           9.511 9.617        
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   11.872    
BLYP 9.528 10.482 10.482 10.696 11.008 10.995 11.201 11.057 11.057 11.032       10.915 11.170   11.252    
B1B95 9.411 10.373 10.373 10.568 10.898 11.087 11.034 11.127 10.930 10.935       10.836 10.998   11.071    
B3LYP 9.581 10.559 10.559 10.763 11.098 11.077 11.247 11.134 11.130 11.121 11.334 11.212 11.275 11.011 11.232 11.286 11.299 11.321 11.323
B3LYPultrafine         11.098   11.247               11.232     11.321  
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   11.180    
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   11.115    
M06-2X     12.143   10.894                            
PBEPBE 9.537 10.520 10.520 10.705 11.016 10.999 11.178 11.049 11.049 11.051 11.268   11.205 10.941 11.159   11.240 11.259  
PBEPBEultrafine         11.016                            
PBE1PBE         10.916                            
TPSSh         10.800   10.900     10.815         10.898        
wB97X-D     10.462   10.994   11.107   11.001     11.039   11.056 11.068     11.134  
B97D3   10.468     10.950   11.089   10.962   11.158       11.049     11.135  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 8.080 9.605 9.605 9.899 10.478 10.561 10.704 10.490 10.623 10.800 11.021 10.679 10.977 10.528 10.942   10.874 11.060  
MP2=FULL 8.081 9.607     10.481 10.565 10.709 10.495 10.628         10.532     10.878    
MP3         10.473   10.545                        
MP3=FULL         10.475   10.700                        
MP4   9.642     10.490                            
B2PLYP             10.996               11.060        
B2PLYP=FULL   10.184     10.829   10.997                        
B2PLYP=FULLultrafine         10.491                            
Configuration interaction CID         10.389     10.397             10.790        
CISD         10.382                   10.786        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   9.611 17.508   10.458 10.539 10.680 10.476 10.597         10.514 10.895        
QCISD(T)         10.478     10.510           10.545 10.962        
Coupled Cluster CCD   9.611     10.463 10.545 10.678 10.476     10.971     10.517 10.897   10.845    
CCSD         10.454 10.538 10.677 10.473           10.513 10.892        
CCSD(T)         10.478 10.567 10.714 10.509           10.545 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) 6-311+G(3df,2p) 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
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.