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Calculated Ionization Energy for NO (Nitric oxide)

20 09 09 14 00
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
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 9.565 9.991 9.991 10.237 9.243 9.243 9.269 9.087 9.087 9.016 9.015 9.066 9.075 9.001 8.984 9.152 9.016 8.992 9.001 9.008
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 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 9.374 9.464   9.633 9.537   9.464  
B1B95 9.061 9.864 9.864 10.081 9.439 9.439 9.535 9.338 9.338 9.278 9.441 9.465 9.290 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 9.626 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 9.626 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 9.610 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 9.595 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   9.486 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 9.397 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 9.397 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 9.534 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 9.533 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 9.527 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 9.950 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 9.421 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 8.366 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 8.366 8.687 8.792 8.642 8.775 8.833    
MP3         9.048   9.242       9.197 8.948 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 8.872 9.133   9.124 9.203      
MP4   4.974     8.585       8.507   8.856 8.523 8.453 8.893   8.754        
MP4=FULL   4.969     8.586       8.513   8.868   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 9.222 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 9.221 9.328   9.448 9.391      
B2PLYP=FULLultrafine 6.759 9.623 7.260 7.536   9.384 9.504 5.839 5.839 5.733 5.390 5.883       6.277        
Configuration interaction CID   8.965 8.965 9.266 8.991     8.892     9.107   8.829 9.061            
CISD   9.145 9.145 9.450 9.016     8.905     9.117   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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 8.878 9.136   9.154 9.226   9.136  
QCISD(T)         9.016     8.883     9.169 8.911 8.822 9.102   9.125 9.207      
QCISD(T)=FULL         9.014   9.115       9.169   8.819 9.084 9.190 9.122 9.175 9.233    
QCISD(TQ)         9.052   9.152       9.199   8.852 9.135 9.218 9.155 9.240 9.262    
QCISD(TQ)=FULL         9.049   9.149       9.197   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 8.755 9.043   9.010 9.126      
CCSD         9.068         9.077 9.186 8.956 8.875 9.130 9.201 9.148 9.218 9.238    
CCSD=FULL         9.065         9.067 9.188 8.959 8.873 9.113 9.205 9.144 9.187 9.241    
CCSD(T)         8.996 8.996 9.097 8.860 8.860 9.030 9.147 8.887 8.801 9.079 9.165 9.103 9.183 9.209 9.079  
CCSD(T)=FULL         8.994           9.148 8.891 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 10.693 9.463 10.530 9.256 10.403 10.399     8.995
density functional LSDA                 10.000
BLYP                 9.504
B1B95                 9.411
B3LYP 10.900 10.099 10.755 9.966 10.611 10.591     9.690
B3LYPultrafine                 9.690
B3PW91                 9.620
mPW1PW91                 9.610
M06-2X                 9.419
PBEPBE                 9.495
PBEPBEultrafine                 9.495
PBE1PBE                 9.561
HSEh1PBE                 9.567
TPSSh                 9.556
wB97X-D 10.702 9.902 10.552 9.751 10.419 10.403     9.487
B97D3                 9.487
Moller Plesset perturbation MP2 8.146 8.482 8.137 8.476 8.082 8.074     8.703
MP2=FULL                 8.707
MP3                 9.150
MP3=FULL                 9.148
MP4                 8.794
MP4=FULL                 8.798
B2PLYP                 9.355
B2PLYP=FULL                 9.353
B2PLYP=FULLultrafine                 5.448
Configuration interaction CID                 9.066
CISD                 9.077
Quadratic configuration interaction QCISD                 9.149
QCISD(T)                 9.118
QCISD(T)=FULL                 9.115
QCISD(TQ)                 9.150
QCISD(TQ)=FULL                 9.146
Coupled Cluster CCD                 9.053
CCSD                 9.142
CCSD=FULL                 9.138
CCSD(T)                 9.095
CCSD(T)=FULL                 9.092
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.