XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for CS2 (Carbon disulfide)
Experimental Ionization Energy is 10.073 ± 0.005 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 | 10.057 |
---|---|---|
G3 | 10.053 | |
G4 | 10.079 | |
CBS-Q | 9.977 |
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 | 5.166 | 8.916 | 8.717 | 8.841 | 8.745 | 8.745 | 8.746 | 8.769 | 8.769 | 8.699 | 8.718 | 8.774 | 8.689 | 8.679 | 8.785 | 8.691 | 8.678 | 8.687 | |
density functional | BLYP | 6.901 | 9.989 | 9.809 | 9.961 | 9.817 | 9.817 | 9.877 | 9.896 | 9.896 | 9.775 | 9.801 | 9.826 | |||||||
B1B95 | 7.228 | 10.027 | 10.178 | 10.022 | 10.022 | 10.043 | 10.060 | 10.060 | 9.979 | 10.035 | 9.996 | 10.002 | ||||||||
B3LYP | 7.110 | 10.235 | 10.034 | 10.201 | 10.043 | 10.043 | 10.082 | 10.099 | 10.099 | 9.998 | 10.071 | 10.039 | 10.035 | 10.028 | 10.095 | 10.043 | 10.030 | |||
B3LYPultrafine | 10.043 | 10.043 | ||||||||||||||||||
B3PW91 | 7.254 | 10.343 | 10.135 | 10.273 | 10.115 | 10.115 | 10.131 | 10.151 | 10.151 | 10.064 | 10.136 | 10.085 | ||||||||
mPW1PW91 | 7.210 | 10.315 | 10.101 | 10.249 | 10.088 | 10.088 | 10.105 | 10.130 | 10.130 | 10.034 | 10.106 | 10.053 | ||||||||
M06-2X | 10.126 | 10.156 | 10.131 | |||||||||||||||||
PBEPBE | 7.150 | 10.220 | 10.031 | 10.172 | 10.026 | 10.026 | 10.063 | 10.086 | 10.086 | 9.977 | 10.023 | 10.009 | ||||||||
PBE1PBE | 10.072 | |||||||||||||||||||
HSEh1PBE | 10.284 | 10.062 | 10.082 | 10.030 | ||||||||||||||||
TPSSh | 10.051 | 10.070 | 9.997 | 10.022 | ||||||||||||||||
wB97X-D | 10.107 | 10.083 | 10.096 | 10.111 | 10.081 | 11.202 | 10.047 | 10.049 | ||||||||||||
B97D3 | 10.152 | 9.937 | 9.973 | 9.999 | 9.929 | 9.961 | 9.919 | 9.929 | 9.927 | |||||||||||
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 | 6.565 | 10.199 | 10.130 | 10.219 | 10.175 | 10.175 | 10.207 | 10.237 | 10.237 | 10.550 | 10.276 | 10.351 | 10.617 | 10.575 | 10.686 | ||||
MP2=FULL | 6.560 | 10.202 | 10.132 | 10.220 | 10.173 | 10.173 | 10.204 | 10.239 | 10.239 | 10.549 | 10.352 | 10.609 | 10.675 | |||||||
MP3 | 9.725 | 9.839 | ||||||||||||||||||
MP3=FULL | 9.716 | 9.741 | ||||||||||||||||||
MP4 | 9.995 | 10.447 | ||||||||||||||||||
B2PLYP | 9.954 | 10.082 | ||||||||||||||||||
B2PLYP=FULLultrafine | 9.954 | 10.006 | 10.081 | |||||||||||||||||
Configuration interaction | CID | 9.490 | ||||||||||||||||||
CISD | 9.417 | |||||||||||||||||||
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 | 9.347 | 9.415 | 9.415 | 9.444 | 9.476 | 9.476 | 9.553 | 9.815 | |||||||||||
QCISD(T) | 9.503 | |||||||||||||||||||
Coupled Cluster | CCD | 9.671 | 9.822 | |||||||||||||||||
CCSD | 9.410 | |||||||||||||||||||
CCSD(T) | 9.653 | 9.956 | 9.866 | 10.025 | ||||||||||||||||
CCSD(T)=FULL | 9.506 | |||||||||||||||||||
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 | 8.870 | 8.743 | 8.845 | 8.736 | 8.947 | 8.903 | 8.675 | ||
density functional | B3LYP | 10.223 | 10.043 | 10.173 | 10.002 | 10.228 | 10.229 | 10.018 | ||
PBEPBE | 9.994 | |||||||||
Moller Plesset perturbation | MP2 | 10.206 | 10.282 | 10.260 | 10.309 | 10.252 | 10.246 | 10.598 |