Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
---|---|
CH3SOCH3 | Dimethyl sulfoxide |
C2H6O2S | Dimethyl sulfone |
SO2 | Sulfur dioxide |
SO3 | Sulfur trioxide |
H2SO4 | Sulfuric acid |
SOCl2 | thionyl chloride |
SO2Cl2 | Sulfuryl chloride |
SOF4 | Sulfur tetrafluoride oxide |
SO | Sulfur monoxide |
SSO | Disulfur monoxide |
HOSH | hydrogen thioperoxide |
semi-empirical | AM1 | 8 0.049 |
---|---|---|
PM3 | 10 0.045 | |
PM6 | 11 0.035 | |
composite | G2 | 7 0.013 |
G3 | 7 0.013 | |
G3B3 | 11 0.038 | |
G3MP2 | 4 0.016 | |
G4 | 11 0.011 | |
CBS-Q | 7 0.015 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 11 0.192 | 12 0.011 | 12 0.187 | 12 0.011 | 12 0.163 | 12 0.149 | 12 0.031 | ||
ROHF | 2 0.042 | |||||||||
density functional | LSDA | 1 0.206 | 1 0.059 | 1 0.200 | 1 0.058 | 1 0.187 | 1 0.164 | 1 0.009 | ||
BLYP | 1 0.227 | 1 0.069 | 1 0.220 | 1 0.068 | 1 0.212 | 1 0.197 | 7 0.032 | |||
B1B95 | 9 0.190 | 9 0.036 | 1 0.172 | 1 0.032 | 1 0.165 | 1 0.146 | 7 0.005 | |||
B3LYP | 12 0.204 | 12 0.045 | 12 0.198 | 12 0.045 | 12 0.179 | 12 0.168 | 12 0.009 | |||
B3LYPultrafine | 1 0.195 | 1 0.044 | 1 0.188 | 1 0.043 | 1 0.178 | 1 0.162 | 7 0.009 | |||
B3PW91 | 1 0.189 | 1 0.041 | 1 0.182 | 1 0.040 | 1 0.173 | 1 0.156 | 7 0.004 | |||
mPW1PW91 | 1 0.182 | 1 0.036 | 1 0.175 | 1 0.035 | 1 0.167 | 1 0.149 | 7 0.003 | |||
M06-2X | 1 0.159 | 1 0.018 | 1 0.153 | 1 0.017 | 1 0.152 | 1 0.135 | 7 0.006 | |||
PBEPBE | 1 0.217 | 1 0.064 | 1 0.210 | 1 0.063 | 1 0.204 | 1 0.186 | 12 0.019 | |||
PBEPBEultrafine | 1 0.217 | 1 0.064 | 1 0.210 | 1 0.063 | 1 0.204 | 1 0.186 | 7 0.024 | |||
PBE1PBE | 1 0.182 | 1 0.036 | 1 0.175 | 1 0.035 | 1 0.167 | 1 0.149 | 7 0.003 | |||
HSEh1PBE | 1 0.184 | 1 0.038 | 1 0.177 | 1 0.037 | 1 0.169 | 1 0.151 | 7 0.003 | |||
TPSSh | 7 0.012 | |||||||||
wB97X-D | 8 0.191 | 8 0.033 | 8 0.185 | 8 0.032 | 8 0.167 | 8 0.152 | 7 0.006 | |||
B97D3 | 7 0.019 | |||||||||
Moller Plesset perturbation | MP2 | 12 0.197 | 12 0.051 | 12 0.190 | 12 0.050 | 12 0.176 | 12 0.166 | 12 0.011 | ||
MP2=FULL | 1 0.215 | 1 0.062 | 1 0.209 | 1 0.061 | 1 0.204 | 1 0.190 | 7 0.010 | |||
ROMP2 | 2 0.023 | |||||||||
MP3 | 1 0.187 | 1 0.030 | 1 0.175 | 1 0.028 | 1 0.166 | 1 0.147 | 3 0.005 | |||
MP3=FULL | 3 0.006 | |||||||||
MP4 | 1 0.241 | 1 0.075 | 1 0.238 | 1 0.076 | 1 0.231 | 1 0.218 | 3 0.019 | |||
MP4=FULL | 1 0.241 | 1 0.075 | 1 0.238 | 1 0.076 | 1 0.231 | 1 0.218 | 3 0.016 | |||
B2PLYP | 7 0.011 | |||||||||
B2PLYP=FULL | 7 0.011 | |||||||||
B2PLYP=FULLultrafine | 7 0.011 | |||||||||
Configuration interaction | CID | 1 0.177 | 1 0.022 | 1 0.167 | 1 0.020 | 1 0.159 | 1 0.141 | 6 0.017 | ||
CISD | 1 0.185 | 1 0.024 | 1 0.174 | 1 0.022 | 1 0.166 | 1 0.148 | 6 0.015 | |||
Quadratic configuration interaction | QCISD | 1 0.236 | 1 0.045 | 1 0.224 | 1 0.043 | 1 0.213 | 1 0.192 | 6 0.003 | ||
QCISD(T) | 1 0.253 | 1 0.056 | 1 0.241 | 1 0.054 | 1 0.230 | 1 0.209 | 5 0.012 | |||
QCISD(T)=FULL | 5 0.010 | |||||||||
QCISD(TQ) | 1 0.232 | 1 0.051 | 1 0.220 | 1 0.049 | 1 0.211 | 1 0.191 | ||||
Coupled Cluster | CCD | 1 0.191 | 1 0.035 | 1 0.183 | 1 0.033 | 1 0.174 | 1 0.156 | 6 0.005 | ||
CCSD | 1 0.216 | 1 0.040 | 1 0.205 | 1 0.039 | 1 0.195 | 1 0.176 | 6 0.003 | |||
CCSD=FULL | 1 0.216 | 1 0.040 | 1 0.205 | 1 0.039 | 1 0.195 | 1 0.176 | 6 0.004 | |||
CCSD(T) | 1 0.244 | 1 0.053 | 1 0.233 | 1 0.052 | 1 0.223 | 1 0.202 | 5 0.010 | |||
CCSD(T)=FULL | 1 0.244 | 1 0.053 | 1 0.233 | 1 0.052 | 1 0.223 | 1 0.203 | 6 0.008 |