![]() |
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 |
---|---|
IBr | Iodine monobromide |
semi-empirical | PM3 | 1 0.092 |
---|
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
---|---|---|---|---|---|
hartree fock | HF | 1 0.172 | 1 0.008 | 1 0.023 | |
density functional | LSDA | 1 0.168 | 1 0.015 | 1 0.015 | |
BLYP | 1 0.242 | 1 0.058 | 1 0.099 | ||
B1B95 | 1 0.176 | 1 0.005 | 1 0.021 | ||
B3LYP | 1 0.210 | 1 0.030 | 1 0.063 | ||
B3LYPultrafine | 1 0.210 | 1 0.031 | 1 0.063 | ||
B3PW91 | 1 0.189 | 1 0.008 | 1 0.035 | ||
mPW1PW91 | 1 0.181 | 1 0.002 | 1 0.027 | ||
M06-2X | 1 0.177 | 1 0.006 | 1 0.024 | ||
PBEPBE | 1 0.211 | 1 0.022 | 1 0.057 | ||
PBEPBEultrafine | 1 0.211 | 1 0.023 | 1 0.057 | ||
PBE1PBE | 1 0.180 | 1 0.001 | 1 0.025 | ||
HSEh1PBE | 1 0.186 | 1 0.004 | 1 0.032 | ||
wB97X-D | 1 0.023 | ||||
B97D3 | 1 0.223 | ||||
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Moller Plesset perturbation | MP2 | 1 0.221 | 1 0.021 | 1 0.060 | 1 0.046 |
MP2=FULL | 1 0.222 | 1 0.020 | 1 0.038 | ||
MP4 | 1 0.248 | 1 0.039 | 1 0.058 | ||
B2PLYP | 1 0.211 | 1 0.025 | 1 0.050 | ||
Configuration interaction | CID | 1 0.237 | 1 0.025 | 1 0.031 | |
CISD | 1 0.241 | 1 0.026 | 1 0.032 | ||
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Quadratic configuration interaction | QCISD | 1 0.253 | 1 0.036 | 1 0.053 | |
QCISD(T) | 1 0.257 | 1 0.042 | 1 0.062 | ||
Coupled Cluster | CCD | 1 0.247 | 1 0.034 | 1 0.049 | |
CCSD | 1 0.253 | 1 0.036 | 1 0.053 | ||
CCSD(T) | 1 0.257 | 1 0.042 | 1 0.062 | ||
CCSD(T)=FULL | 1 0.258 | 1 0.041 | 1 0.064 | ||
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 0.107 | 1 0.107 | 1 0.160 | 1 0.126 | 1 0.003 | 1 0.005 | |||
ROHF | 1 0.003 | 1 0.005 | ||||||||
density functional | LSDA | 1 0.147 | 1 0.147 | 1 0.191 | 1 0.161 | 1 0.009 | 1 0.016 | |||
BLYP | 1 0.195 | 1 0.195 | 1 0.240 | 1 0.209 | 1 0.071 | 1 0.066 | ||||
B1B95 | 1 0.136 | 1 0.136 | 1 0.183 | 1 0.150 | 1 0.002 | 1 0.006 | ||||
B3LYP | 1 0.161 | 1 0.161 | 1 0.208 | 1 0.176 | 1 0.037 | 1 0.031 | ||||
B3LYPultrafine | 1 0.161 | 1 0.161 | 1 0.208 | 1 0.176 | 1 0.037 | 1 0.031 | ||||
B3PW91 | 1 0.140 | 1 0.140 | 1 0.187 | 1 0.154 | 1 0.010 | 1 0.005 | ||||
mPW1PW91 | 1 0.131 | 1 0.131 | 1 0.179 | 1 0.145 | 1 0.002 | 1 0.003 | ||||
M06-2X | 1 0.127 | 1 0.127 | 1 0.173 | 1 0.143 | 1 0.001 | 1 0.002 | ||||
PBEPBE | 1 0.162 | 1 0.162 | 1 0.207 | 1 0.176 | 1 0.031 | 1 0.025 | ||||
PBEPBEultrafine | 1 0.162 | 1 0.162 | 1 0.207 | 1 0.176 | 1 0.031 | 1 0.025 | ||||
PBE1PBE | 1 0.129 | 1 0.129 | 1 0.177 | 1 0.143 | 1 0.000 | 1 0.005 | ||||
HSEh1PBE | 1 0.133 | 1 0.133 | 1 0.181 | 1 0.148 | 1 0.006 | 1 0.001 | ||||
TPSSh | 1 0.015 | 1 0.010 | ||||||||
wB97X-D | 1 0.002 | 1 0.003 | ||||||||
B97D3 | 1 0.049 | 1 0.043 | ||||||||
Moller Plesset perturbation | MP2 | 1 0.175 | 1 0.175 | 1 0.217 | 1 0.189 | 1 0.007 | 1 0.014 | |||
MP2=FULL | 1 0.175 | 1 0.175 | 1 0.217 | 1 0.189 | 1 0.009 | 1 0.017 | ||||
ROMP2 | 1 0.008 | 1 0.014 | ||||||||
MP3 | 1 0.010 | 1 0.007 | ||||||||
MP3=FULL | 1 0.008 | 1 0.005 | ||||||||
MP4 | 1 0.208 | 1 0.208 | 1 0.255 | 1 0.227 | 1 0.014 | 1 0.011 | ||||
MP4=FULL | 1 0.013 | 1 0.008 | ||||||||
B2PLYP | 1 0.162 | 1 0.162 | 1 0.209 | 1 0.178 | 1 0.019 | 1 0.014 | ||||
B2PLYP=FULL | 1 0.018 | 1 0.013 | ||||||||
B2PLYP=FULLultrafine | 1 0.018 | 1 0.013 | ||||||||
Configuration interaction | CID | 1 0.200 | 1 0.200 | 1 0.248 | 1 0.220 | 1 0.006 | 1 0.016 | |||
CISD | 1 0.205 | 1 0.205 | 1 0.254 | 1 0.225 | 1 0.005 | 1 0.016 | ||||
Quadratic configuration interaction | QCISD | 1 0.213 | 1 0.213 | 1 0.262 | 1 0.234 | 1 0.010 | 1 0.006 | |||
QCISD(T) | 1 0.217 | 1 0.217 | 1 0.266 | 1 0.238 | 1 0.018 | 1 0.016 | ||||
QCISD(T)=FULL | 1 0.016 | 1 0.012 | ||||||||
Coupled Cluster | CCD | 1 0.207 | 1 0.207 | 1 0.255 | 1 0.227 | 1 0.007 | 1 0.003 | |||
CCSD | 1 0.213 | 1 0.213 | 1 0.262 | 1 0.233 | 1 0.010 | 1 0.006 | ||||
CCSD=FULL | 1 0.008 | 1 0.003 | ||||||||
CCSD(T) | 1 0.217 | 1 0.217 | 1 0.266 | 1 0.238 | 1 0.018 | 1 0.015 | ||||
CCSD(T)=FULL | 1 0.217 | 1 0.217 | 1 0.266 | 1 0.238 | 1 0.016 | 1 0.012 |