Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
ICl | Iodine monochloride |
semi-empirical | PM3 | 1 0.128 |
---|
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
---|---|---|---|---|---|
hartree fock | HF | 1 0.169 | 1 0.037 | 1 0.027 | |
density functional | LSDA | 1 0.168 | 1 0.031 | 1 0.031 | |
BLYP | 1 0.236 | 1 0.099 | 1 0.103 | ||
B1B95 | 1 0.174 | 1 0.036 | 1 0.033 | ||
B3LYP | 1 0.205 | 1 0.070 | 1 0.069 | ||
B3LYPultrafine | 1 0.208 | 1 0.068 | 1 0.070 | ||
B3PW91 | 1 0.186 | 1 0.049 | 1 0.045 | ||
mPW1PW91 | 1 0.178 | 1 0.041 | 1 0.037 | ||
M06-2X | 1 0.171 | 1 0.035 | 1 0.036 | ||
PBEPBE | 1 0.206 | 1 0.066 | 1 0.066 | ||
PBEPBEultrafine | 1 0.210 | 1 0.064 | 1 0.067 | ||
PBE1PBE | 1 0.177 | 1 0.039 | 1 0.035 | ||
HSEh1PBE | 1 0.183 | 1 0.044 | 1 0.041 | ||
wB97X-D | 1 0.036 | ||||
B97D3 | 1 0.217 | ||||
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Moller Plesset perturbation | MP2 | 1 0.222 | 1 0.053 | 1 0.051 | 1 0.052 |
MP2=FULL | 1 0.222 | 1 0.052 | 1 0.047 | ||
MP4 | 1 0.243 | 1 0.071 | 1 0.067 | ||
B2PLYP | 1 0.209 | 1 0.061 | 1 0.059 | ||
Configuration interaction | CID | 1 0.229 | 1 0.054 | 1 0.042 | |
CISD | 1 0.235 | 1 0.056 | 1 0.043 | ||
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Quadratic configuration interaction | QCISD | 1 0.247 | 1 0.068 | 1 0.061 | |
QCISD(T) | 1 0.252 | 1 0.076 | 1 0.071 | ||
Coupled Cluster | CCD | 1 0.238 | 1 0.063 | 1 0.056 | |
CCSD | 1 0.246 | 1 0.068 | 1 0.060 | ||
CCSD(T) | 1 0.252 | 1 0.076 | 1 0.071 | ||
CCSD(T)=FULL | 1 0.252 | 1 0.076 | 1 0.072 | ||
3-21G | 3-21G* | 6-31G* | 6-311G* |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.121 | 1 0.122 | 1 0.140 | 1 0.147 | 1 0.004 | 1 0.012 | |||
ROHF | 1 0.004 | 1 0.012 | ||||||||
density functional | LSDA | 1 0.163 | 1 0.163 | 1 0.179 | 1 0.176 | 1 0.005 | 1 0.016 | |||
BLYP | 1 0.209 | 1 0.207 | 1 0.224 | 1 0.227 | 1 0.066 | 1 0.056 | ||||
B1B95 | 1 0.153 | 1 0.152 | 1 0.170 | 1 0.169 | 1 0.001 | 1 0.010 | ||||
B3LYP | 1 0.176 | 1 0.175 | 1 0.192 | 1 0.195 | 1 0.034 | 1 0.024 | ||||
B3LYPultrafine | 1 0.177 | 1 0.176 | 1 0.192 | 1 0.195 | 1 0.034 | 1 0.024 | ||||
B3PW91 | 1 0.158 | 1 0.157 | 1 0.175 | 1 0.177 | 1 0.011 | 1 0.001 | ||||
mPW1PW91 | 1 0.149 | 1 0.148 | 1 0.166 | 1 0.169 | 1 0.003 | 1 0.007 | ||||
M06-2X | 1 0.140 | 1 0.141 | 1 0.156 | 1 0.160 | 1 0.003 | 1 0.005 | ||||
PBEPBE | 1 0.180 | 1 0.179 | 1 0.196 | 1 0.198 | 1 0.030 | 1 0.020 | ||||
PBEPBEultrafine | 1 0.181 | 1 0.180 | 1 0.196 | 1 0.199 | 1 0.030 | 1 0.020 | ||||
PBE1PBE | 1 0.147 | 1 0.147 | 1 0.164 | 1 0.167 | 1 0.001 | 1 0.009 | ||||
HSEh1PBE | 1 0.151 | 1 0.151 | 1 0.168 | 1 0.171 | 1 0.006 | 1 0.005 | ||||
TPSSh | 1 0.016 | 1 0.007 | ||||||||
wB97X-D | 1 0.003 | 1 0.006 | ||||||||
B97D3 | 1 0.044 | 1 0.033 | ||||||||
Moller Plesset perturbation | MP2 | 1 0.185 | 1 0.185 | 1 0.195 | 1 0.204 | 1 0.002 | 1 0.014 | |||
MP2=FULL | 1 0.185 | 1 0.185 | 1 0.195 | 1 0.205 | 1 0.005 | 1 0.017 | ||||
ROMP2 | 1 0.003 | 1 0.014 | ||||||||
MP3 | 1 0.011 | 1 0.002 | ||||||||
MP3=FULL | 1 0.009 | 1 0.000 | ||||||||
MP4 | 1 0.213 | 1 0.210 | 1 0.225 | 1 0.230 | 1 0.017 | 1 0.006 | ||||
MP4=FULL | 1 0.014 | 1 0.003 | ||||||||
B2PLYP | 1 0.176 | 1 0.176 | 1 0.191 | 1 0.196 | 1 0.019 | 1 0.009 | ||||
B2PLYP=FULL | 1 0.019 | 1 0.008 | ||||||||
B2PLYP=FULLultrafine | 1 0.019 | 1 0.008 | ||||||||
Configuration interaction | CID | 1 0.202 | 1 0.197 | 1 0.215 | 1 0.217 | 1 0.002 | 1 0.017 | |||
CISD | 1 0.209 | 1 0.203 | 1 0.222 | 1 0.223 | 1 0.001 | 1 0.017 | ||||
Quadratic configuration interaction | QCISD | 1 0.218 | 1 0.213 | 1 0.231 | 1 0.234 | 1 0.012 | 1 0.002 | |||
QCISD(T) | 1 0.221 | 1 0.217 | 1 0.235 | 1 0.239 | 1 0.020 | 1 0.010 | ||||
QCISD(T)=FULL | 1 0.017 | 1 0.007 | ||||||||
Coupled Cluster | CCD | 1 0.209 | 1 0.205 | 1 0.222 | 1 0.226 | 1 0.009 | 1 0.002 | |||
CCSD | 1 0.217 | 1 0.212 | 1 0.231 | 1 0.233 | 1 0.012 | 1 0.002 | ||||
CCSD=FULL | 1 0.009 | 1 0.002 | ||||||||
CCSD(T) | 1 0.221 | 1 0.217 | 1 0.235 | 1 0.239 | 1 0.020 | 1 0.010 | ||||
CCSD(T)=FULL | 1 0.221 | 1 0.217 | 1 0.235 | 1 0.240 | 1 0.017 | 1 0.007 |