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Calculated Ionization Energy for NO (Nitric oxide)

Experimental Ionization Energy is 9.2642 ± 0.00002 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  
PM6  
composite G2 9.321
G3 9.401
G3B3 9.305
G3MP2 9.389
G4 9.267
CBS-Q 9.370

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 cc-pV(T+d)Z
hartree fock HF 8.923 9.991 9.991 10.237 9.243 9.243 9.269 9.087 9.087 9.016 9.015 9.066 8.995 9.075 9.001 8.984 9.152 9.016 8.992 9.001
density functional LSDA 9.294 10.340 10.340 10.634 10.075 10.075 10.218 10.021 10.021 9.925 10.036 10.047 10.000 9.919 9.983   10.128 10.030   9.983
BLYP 8.849 9.785 9.785 10.093 9.529 9.529 9.716 9.478 9.478 9.384 9.540 9.553 9.504 9.374 9.464   9.633 9.537   9.464
B1B95 9.061 9.864 9.864 10.197 9.439 9.439 9.632 9.435 9.435 9.278 9.441 9.465 9.411 9.380 9.293 9.296 9.441 9.332 9.315  
B3LYP 9.254 10.121 10.121 10.418 9.782 9.782 9.918 9.703 9.703 9.617 9.721 9.746 9.690 9.626 9.666 9.680 9.826 9.717 9.703 9.666
B3LYPultrafine   10.121     9.782 9.782 9.917 9.703   9.617 9.720 9.746 9.690 9.626 9.666   9.826 9.717    
B3PW91 9.274 10.199 10.199 10.397 9.753 9.753 9.842 9.662 9.662 9.592 9.650 9.672 9.620 9.610 9.609   9.752 9.644   9.609
mPW1PW91 9.298 10.206 10.206 10.399 9.737 9.737 9.829 9.641 9.641 9.575 9.635 9.664 9.610 9.595 9.593   9.740 9.633   9.593
M06-2X 9.137 10.103 10.103 10.315 9.560 9.560 9.651 9.507 9.507 9.394 9.487 9.486 9.419 9.400 9.464   9.548 9.493    
PBEPBE 8.880 9.888 9.888 10.110 9.537 9.537 9.688 9.476 9.476 9.404 9.526 9.538 9.495 9.397 9.465 9.487 9.611 9.530 9.519 9.465
PBEPBEultrafine   9.888     9.537 9.537 9.688 9.476   9.404 9.526 9.538 9.495 9.397 9.465   9.611 9.530    
PBE1PBE 9.192 10.131 10.131 10.338 9.675 9.675 9.771 9.582 9.582 9.520 9.584 9.611 9.561 9.534 9.545   9.684 9.587    
HSEh1PBE 9.189 10.267 10.128 10.340 9.678 9.678 9.932 9.588 9.588 9.521 9.588 9.618 9.567 9.533 9.709   9.685 9.592    
TPSSh 9.121 10.137 10.137 10.290 9.664 9.664 9.760 9.581 9.581 9.502 9.580 9.615 9.556 9.527 9.543 9.555 9.673 9.586 9.579  
wB97X-D 9.226 10.144 10.144 10.324 9.672 9.672 9.748 9.559 9.559 9.485 9.521 9.547 9.487 9.950 9.460 9.472 9.642 9.489 9.492  
B97D3 9.020 10.015 10.015 10.155 9.560 9.560 9.684 9.491 9.491 9.408 9.511 9.542 9.487 9.421 9.461 9.480 9.598 9.517 9.510  
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 5.121 8.027 8.027 8.259 8.496 8.496 8.598 8.451 8.451 8.609 8.761 8.465 8.703 8.366 8.684 8.775 8.642 8.776 8.816 8.683
MP2=FULL 5.119 8.024 8.024 8.257 8.497 8.497 8.599 8.456 8.456 8.609 8.774 8.471 8.707 8.366 8.687 8.792 8.642 8.775 8.833  
MP3         9.048   9.242       9.197 8.948 9.150 8.874 9.144          
MP3=FULL   9.049 9.049 9.389 9.048 9.048 9.128 8.948 8.948 9.078 9.202 8.952 9.148 8.872 9.133   9.124 9.203    
MP4   4.974     8.585       8.507   8.856 8.523 8.794 8.453 8.770   8.754      
MP4=FULL   4.969     8.586       8.513   8.868   8.798 8.454 8.773   8.755 8.875    
B2PLYP 8.177 9.624 9.624 9.886 9.385 9.385 9.505 9.292 9.292 9.282 9.391 9.332 9.355 9.222 9.332   9.449 9.399    
B2PLYP=FULL 8.176 9.623 9.623 9.885 9.384 9.384 9.504 9.292 9.292 9.279 9.391 9.332 9.353 9.221 9.328   9.448 9.391    
B2PLYP=FULLultrafine 9.270 10.050 10.050 10.363 9.600 9.600 9.689 9.485 9.485 9.406 9.462 9.502 9.437 9.438 9.425   9.585 9.459    
Configuration interaction CID   8.965 8.965 9.266 8.991     8.892     9.107   9.066 8.829 9.061          
CISD   9.145 9.145 9.450 9.016     8.905     9.117   9.077 8.847 9.071          
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   9.289 9.289 9.563 9.069 9.069 9.163 8.943 8.943 9.083 9.193 8.962 9.149 8.878 9.136   9.154 9.226   9.136
QCISD(T)         9.016     8.883     9.169 8.911 9.118 8.822 9.102   9.125 9.207    
QCISD(T)=FULL         9.014   9.115       9.169   9.115 8.819 9.084 9.190 9.122 9.175 9.233  
QCISD(TQ)         9.052   9.152       9.199   9.150 8.852 9.135 9.218 9.155 9.240 9.262  
QCISD(TQ)=FULL         9.049   9.149       9.197   9.146 8.850 9.115 9.218 9.151 9.203 9.261  
Coupled Cluster CCD   8.808 8.808 9.107 8.913 8.913 8.999 8.830 8.830 8.981 9.101 8.837 9.053 8.755 9.043   9.010 9.126    
CCSD         9.068         9.077 9.186 8.956 9.142 8.875 9.130 9.201 9.148 9.218 9.238  
CCSD=FULL         9.065         9.067 9.188 8.959 9.138 8.873 9.113 9.205 9.144 9.187 9.241  
CCSD(T)   9.108     8.996 8.996 9.097 8.860 8.860 9.030 9.147 8.887 9.095 8.801 9.079 9.165 9.103 9.183 9.209 9.079
CCSD(T)=FULL         8.994           9.148 8.891 9.092 8.353   9.169     9.212  
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 cc-pV(T+d)Z

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         10.693 9.463 10.530 9.256 10.403 10.399
density functional B3LYP         10.900 10.099 10.755 9.966 10.611 10.591
wB97X-D         10.702 9.902 10.552 9.751 10.419 10.403
Moller Plesset perturbation MP2         8.146 8.482 8.137 8.476 8.082 8.074
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.