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

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

Calculated Ionization Energy for HCNH (HCNH)

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 G2 6.859
G3 6.921
G3B3 6.940
G4 6.962
CBS-Q 6.914

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 5.418 6.092 6.092 6.377 6.461 6.452 6.557 6.502 6.477 6.395 6.465 6.518 6.482 6.497 6.635 6.515 6.509
density functional LSDA 5.829 6.897 6.897 7.099 7.298 7.294 7.476 7.399 7.376 7.256   7.351 7.418   7.547 7.465  
BLYP 5.606 6.428 6.428 6.642 6.827 6.817 7.033 6.922 6.899 6.770   6.879 6.946        
B1B95 5.512 6.345 6.345 6.526 6.725 6.725 6.866 6.785 6.765 6.675   6.778 6.790   6.927    
B3LYP 5.721 6.580 6.580 6.799 6.980 6.971 7.153 7.058 7.035 6.921 7.073 7.031 7.073 7.102 7.216 7.123 7.122
B3LYPultrafine         6.980                     7.123  
B3PW91 5.763 6.643 6.643 6.821 7.013 7.004 7.146 7.075 7.053 6.961   7.061 7.077        
mPW1PW91 5.741 6.630 6.630 6.808 6.999 6.989 7.135 7.059 7.036 6.949   7.050 7.064   7.197 7.108  
M06-2X     -7.556                            
PBEPBE 5.656 6.556 6.556 6.734 6.931 6.920 7.104 7.012 6.989 6.884   6.984 7.033   7.168 7.090  
PBE1PBE         6.960                        
TPSSh                   6.914              
wB97X-D     6.501   6.894       6.929       6.932     6.970  
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 3.193 5.224 5.224 5.441 5.924 6.014 6.207 6.058 6.140 6.123 6.158 6.127 6.353   6.404 6.446  
MP2=FULL 3.190 5.223 5.223 5.439 5.917 6.004 6.199 6.054 6.134 6.097   6.122 6.331   6.397 6.414 6.451
MP3         6.194                        
MP4   5.394     6.071       6.284       6.504        
Configuration interaction CID   5.577 5.577 5.836 6.213     6.323                  
CISD   5.671 5.671 5.947 6.273     6.375                  
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   5.741 5.741 6.031 6.365 6.448 6.610 6.478 6.555 6.532   6.573 6.726   6.820 6.826  
QCISD(T)         6.335             6.549 6.727        
Coupled Cluster CCD   5.498 5.498 5.754 6.176 6.266 6.435 6.302 6.385 6.363   6.384 6.572   6.636 6.675  
CCSD         6.360             6.567 6.720        
CCSD(T)         6.322             6.537 6.716   6.807 0.150  
CCSD(T)=FULL         41.485             6.530 6.677   6.796 -2.987  
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 6.458 6.591 6.503 6.554 6.463 6.465
density functional B3LYP 6.957 7.171 7.018 7.190 6.926 6.922
Moller Plesset perturbation MP2 5.522 6.028 5.592 6.104 5.510 5.509
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.