XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for NS (Mononitrogen monosulfide)
Experimental Ionization Energy is 8.87 ± 0.01 eVPlease 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.
Ionization Energies in eV
composite | G2 | 8.714 |
---|---|---|
G3 | 8.813 | |
G3B3 | 8.865 | |
G4 | 8.877 | |
CBS-Q | 8.912 |
Ionization Energies in eV
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6.743 | 10.557 | 9.219 | 10.718 | 9.110 | 9.110 | 9.151 | 9.064 | 9.064 | 8.997 | 9.190 | 9.128 | 9.071 | 9.041 | 9.213 | 8.764 | 9.053 | 9.101 | |
density functional | LSDA | 7.060 | 5.636 | 9.281 | 9.819 | 9.365 | 9.365 | 9.487 | 9.369 | 9.369 | 9.357 | 9.345 | 9.445 | 9.515 | 9.494 | |||||
BLYP | 6.508 | 9.033 | 8.667 | 9.226 | 8.764 | 8.764 | 8.910 | 8.777 | 8.777 | 8.753 | 8.725 | 8.839 | ||||||||
B1B95 | 6.906 | 8.811 | 9.389 | 8.827 | 8.827 | 8.917 | 8.808 | 8.808 | 8.812 | 8.815 | 8.864 | 8.940 | 8.909 | |||||||
B3LYP | 6.930 | 9.451 | 9.001 | 9.626 | 9.064 | 9.064 | 9.179 | 9.061 | 9.061 | 9.043 | 9.159 | 9.038 | 9.117 | 9.135 | 9.201 | 9.169 | 9.157 | |||
B3LYPultrafine | 9.064 | 9.169 | ||||||||||||||||||
B3PW91 | 7.016 | 9.528 | 9.076 | 9.658 | 9.097 | 9.097 | 9.181 | 9.086 | 9.086 | 9.076 | 9.094 | 9.137 | ||||||||
mPW1PW91 | 8.357 | 9.565 | 9.091 | 9.697 | 9.110 | 9.110 | 9.195 | 9.104 | 9.104 | 9.088 | 9.104 | 9.148 | ||||||||
M06-2X | 8.933 | 8.941 | 9.018 | |||||||||||||||||
PBEPBE | 6.633 | 9.181 | 8.815 | 9.342 | 8.883 | 8.883 | 9.003 | 8.888 | 8.888 | 8.878 | 8.861 | 8.950 | ||||||||
PBE1PBE | 9.071 | |||||||||||||||||||
HSEh1PBE | 9.512 | 9.069 | 9.157 | 9.113 | ||||||||||||||||
TPSSh | 9.043 | 9.127 | 9.021 | 9.089 | ||||||||||||||||
wB97X-D | 9.029 | 9.033 | 9.114 | 9.020 | 9.090 | 9.614 | 9.048 | 9.085 | ||||||||||||
B97D3 | 9.245 | 8.889 | 8.995 | 8.899 | 8.987 | 8.978 | 8.940 | 8.991 | 8.990 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.819 | 6.425 | 6.875 | 6.510 | 7.741 | 7.130 | 7.232 | 7.725 | 7.157 | 8.116 | 7.230 | 7.177 | 7.578 | 8.295 | 7.421 | 8.289 | 8.337 | ||
MP2=FULL | 3.809 | 6.414 | 6.867 | 6.500 | 7.127 | 7.127 | 7.229 | 7.722 | 7.157 | 8.108 | 7.175 | 7.590 | 8.294 | 8.336 | ||||||
MP3 | 7.946 | |||||||||||||||||||
MP3=FULL | 8.289 | 8.380 | ||||||||||||||||||
MP4 | 3.784 | 7.344 | 7.899 | 8.386 | ||||||||||||||||
B2PLYP | 8.554 | 8.743 | ||||||||||||||||||
B2PLYP=FULLultrafine | 8.552 | 8.557 | 8.741 | 8.812 | ||||||||||||||||
Configuration interaction | CID | 8.259 | 8.031 | 8.041 | ||||||||||||||||
CISD | 8.185 | 8.311 | ||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 8.614 | 8.208 | 8.813 | 8.321 | 8.321 | 8.421 | 8.312 | 8.315 | 8.667 | 8.408 | 8.752 | ||||||||
QCISD(T) | 8.205 | 8.306 | 8.672 | 8.603 | 8.785 | |||||||||||||||
Coupled Cluster | CCD | 7.885 | 7.667 | 8.181 | 8.181 | 8.274 | 7.840 | 8.159 | 8.539 | 8.276 | 8.630 | 8.535 | 8.721 | |||||||
CCSD | 8.305 | |||||||||||||||||||
CCSD(T) | 8.299 | 8.621 | 8.596 | 8.780 | ||||||||||||||||
CCSD(T)=FULL | 7.893 | |||||||||||||||||||
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 | daug-cc-pVTZ |
Ionization Energies in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.863 | 9.265 | 10.739 | 9.187 | 10.795 | 10.589 | 9.021 | ||
density functional | B3LYP | 9.841 | 9.241 | 9.711 | 9.164 | 9.453 | 9.618 | 9.130 | ||
PBEPBE | 8.972 | |||||||||
Moller Plesset perturbation | MP2 | 6.682 | 7.275 | 6.554 | 7.209 | 6.682 | 6.543 | 8.230 |