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 |
---|---|
CH3OCl | methyl hypochlorite |
HClO4 | perchloric acid |
ClOOCl | Dichlorine dioxide |
ClOF3 | Chlorine trifluoride oxide |
semi-empirical | AM1 | 2 0.190 |
---|---|---|
PM3 | 2 0.037 | |
PM6 | 6 0.131 | |
composite | G2 | 6 0.022 |
G3 | 6 0.022 | |
G3B3 | 6 0.031 | |
G4 | 6 0.019 | |
CBS-Q | 6 0.022 |
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6 0.749 | 5 0.570 | 6 0.026 | 5 0.531 | 6 0.021 | 6 0.022 | 6 0.022 | 6 0.023 | 6 0.023 | 6 0.041 | 6 0.021 | 6 0.018 | 6 0.038 | 1 0.051 | 5 0.023 | 5 0.040 | 1 0.051 | 3 0.055 | 3 0.023 | 3 0.054 | 6 0.038 | ||
ROHF | 1 0.091 | 1 0.022 | 1 0.101 | 1 0.007 | 1 0.006 | 1 0.008 | 1 0.005 | 1 0.005 | 1 0.005 | 1 0.027 | ||||||||||||||
density functional | LSDA | 6 0.320 | 1 0.077 | 6 0.068 | 6 0.250 | 6 0.078 | 6 0.078 | 6 0.077 | 6 0.097 | 6 0.097 | 5 0.055 | 5 0.095 | 6 0.095 | 6 0.052 | 5 0.092 | 5 0.054 | 3 0.009 | 3 0.054 | 3 0.009 | |||||
BLYP | 6 0.390 | 6 0.283 | 6 0.132 | 6 0.319 | 6 0.070 | 6 0.146 | 6 0.148 | 6 0.167 | 6 0.167 | 6 0.118 | 5 0.167 | 6 0.162 | 6 0.122 | 2 0.198 | 2 0.168 | 3 0.058 | 3 0.117 | 3 0.059 | ||||||
B1B95 | 6 0.323 | 6 0.045 | 6 0.234 | 6 0.036 | 6 0.036 | 6 0.035 | 6 0.043 | 6 0.043 | 6 0.013 | 5 0.043 | 6 0.052 | 6 0.012 | 5 0.051 | 5 0.012 | 3 0.015 | 3 0.039 | 3 0.014 | |||||||
B3LYP | 6 0.345 | 6 0.224 | 6 0.071 | 6 0.261 | 6 0.067 | 6 0.067 | 6 0.066 | 6 0.081 | 6 0.081 | 6 0.037 | 6 0.075 | 6 0.086 | 6 0.039 | 5 0.083 | 6 0.036 | 3 0.014 | 3 0.066 | 3 0.014 | ||||||
B3LYPultrafine | 2 0.202 | 6 0.067 | 2 0.082 | 2 0.075 | 2 0.111 | 2 0.086 | 2 0.109 | 2 0.047 | 2 0.085 | 6 0.017 | ||||||||||||||
B3PW91 | 6 0.332 | 6 0.209 | 6 0.058 | 6 0.247 | 6 0.053 | 6 0.053 | 6 0.052 | 6 0.065 | 6 0.065 | 6 0.026 | 5 0.062 | 6 0.072 | 6 0.026 | 2 0.072 | 2 0.031 | 3 0.008 | 3 0.052 | 3 0.008 | ||||||
mPW1PW91 | 6 0.324 | 6 0.199 | 6 0.048 | 6 0.235 | 6 0.040 | 6 0.040 | 6 0.039 | 6 0.048 | 6 0.048 | 6 0.015 | 5 0.047 | 6 0.057 | 6 0.016 | 5 0.055 | 5 0.016 | 3 0.012 | 3 0.043 | 3 0.011 | ||||||
M06-2X | 6 0.317 | 6 0.179 | 6 0.039 | 6 0.212 | 6 0.025 | 6 0.025 | 6 0.024 | 6 0.024 | 6 0.024 | 6 0.010 | 6 0.015 | 5 0.030 | 6 0.036 | 6 0.011 | 5 0.039 | 5 0.012 | 3 0.018 | 3 0.032 | 3 0.017 | |||||
PBEPBE | 6 0.365 | 6 0.255 | 6 0.104 | 6 0.294 | 6 0.120 | 6 0.120 | 6 0.119 | 6 0.140 | 6 0.140 | 6 0.092 | 5 0.136 | 6 0.136 | 6 0.093 | 5 0.134 | 5 0.097 | 3 0.033 | 3 0.088 | 3 0.035 | ||||||
PBEPBEultrafine | 2 0.250 | 2 0.177 | 2 0.177 | 2 0.172 | 2 0.209 | 2 0.184 | 2 0.196 | 2 0.144 | 2 0.172 | 2 0.137 | ||||||||||||||
PBE1PBE | 5 0.346 | 5 0.041 | 5 0.246 | 5 0.040 | 5 0.040 | 5 0.039 | 5 0.048 | 5 0.048 | 5 0.016 | 5 0.046 | 5 0.058 | 5 0.015 | 5 0.054 | 5 0.015 | 3 0.013 | 3 0.041 | 3 0.012 | |||||||
HSEh1PBE | 6 0.324 | 6 0.178 | 6 0.049 | 6 0.237 | 6 0.042 | 6 0.042 | 6 0.041 | 6 0.051 | 6 0.051 | 6 0.017 | 5 0.049 | 6 0.059 | 6 0.127 | 5 0.057 | 5 0.017 | 3 0.012 | 3 0.043 | 3 0.011 | ||||||
TPSSh | 2 0.288 | 2 0.209 | 2 0.081 | 2 0.239 | 6 0.060 | 2 0.099 | 6 0.060 | 2 0.132 | 2 0.132 | 6 0.056 | 2 0.104 | 2 0.129 | 6 0.056 | 2 0.101 | 2 0.053 | |||||||||
wB97X-D | 2 0.278 | 2 0.173 | 6 0.061 | 2 0.196 | 6 0.057 | 2 0.039 | 6 0.057 | 2 0.047 | 6 0.056 | 2 0.015 | 6 0.057 | 6 0.058 | 6 0.055 | 2 0.046 | 6 0.056 | |||||||||
B97D3 | 5 0.113 | 5 0.072 | 5 0.072 | 5 0.074 | 6 0.060 | 5 0.149 | 5 0.066 | 5 0.108 | 6 0.101 | |||||||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2 0.121 | 6 0.194 | 6 0.061 | 6 0.230 | 6 0.056 | 6 0.041 | 6 0.044 | 6 0.055 | 6 0.041 | 6 0.015 | 6 0.045 | 6 0.058 | 6 0.016 | 5 0.064 | 5 0.017 | 3 0.008 | 3 0.051 | 3 0.008 | |||||
MP2=FULL | 2 0.121 | 6 0.195 | 6 0.061 | 6 0.230 | 6 0.039 | 6 0.039 | 6 0.042 | 6 0.040 | 6 0.040 | 6 0.010 | 5 0.044 | 6 0.057 | 6 0.012 | 5 0.061 | 5 0.033 | 3 0.010 | 3 0.050 | 3 0.009 | ||||||
MP3 | 6 0.031 | 6 0.055 | 2 0.027 | 2 0.048 | 2 0.002 | |||||||||||||||||||
MP3=FULL | 2 0.188 | 2 0.054 | 2 0.207 | 6 0.055 | 2 0.027 | 6 0.055 | 2 0.029 | 2 0.029 | 2 0.004 | 2 0.026 | 2 0.046 | 2 0.002 | 2 0.040 | |||||||||||
MP4 | 2 0.202 | 6 0.059 | 6 0.070 | 2 0.063 | 2 0.095 | 5 0.030 | 2 0.074 | 1 0.032 | 3 0.013 | 3 0.014 | ||||||||||||||
MP4=FULL | 1 0.205 | 2 0.054 | 2 0.082 | 2 0.092 | 2 0.027 | 2 0.071 | ||||||||||||||||||
B2PLYP | 2 0.265 | 2 0.195 | 2 0.070 | 2 0.225 | 5 0.146 | 2 0.062 | 2 0.059 | 2 0.098 | 2 0.098 | 2 0.037 | 2 0.068 | 2 0.100 | 2 0.094 | 2 0.076 | 3 0.030 | |||||||||
B2PLYP=FULL | 2 0.264 | 2 0.157 | 2 0.070 | 2 0.225 | 2 0.036 | 2 0.062 | 2 0.034 | 2 0.098 | 2 0.098 | 2 0.035 | 2 0.068 | 2 0.099 | 2 0.031 | 2 0.075 | 2 0.028 | |||||||||
B2PLYP=FULLultrafine | 2 0.264 | 2 0.195 | 2 0.070 | 2 0.225 | 6 0.057 | 2 0.062 | 2 0.058 | 2 0.099 | 2 0.099 | 2 0.035 | 2 0.067 | 6 0.081 | 6 0.029 | 2 0.075 | 6 0.030 | 1 0.021 | ||||||||
Configuration interaction | CID | 6 0.199 | 6 0.036 | 6 0.252 | 6 0.017 | 6 0.013 | ||||||||||||||||||
CISD | 6 0.202 | 6 0.039 | 6 0.252 | 6 0.018 | 6 0.014 | |||||||||||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 5 0.263 | 6 0.069 | 2 0.211 | 6 0.045 | 6 0.045 | 6 0.046 | 6 0.043 | 6 0.043 | 6 0.017 | 5 0.046 | 6 0.062 | 6 0.014 | 5 0.064 | 5 0.014 | 3 0.016 | 3 0.048 | 3 0.016 | ||||||
QCISD(T) | 6 0.060 | 3 0.205 | 2 0.097 | 3 0.204 | 5 0.065 | 6 0.088 | 6 0.027 | 2 0.082 | 3 0.009 | 3 0.064 | 3 0.009 | |||||||||||||
QCISD(T)=FULL | 2 0.061 | 2 0.059 | 2 0.109 | 2 0.027 | 2 0.078 | |||||||||||||||||||
Coupled Cluster | CCD | 6 0.207 | 6 0.054 | 6 0.246 | 6 0.032 | 6 0.032 | 6 0.032 | 6 0.027 | 6 0.027 | 6 0.013 | 5 0.030 | 6 0.045 | 6 0.010 | 2 0.040 | 2 0.002 | 3 0.034 | ||||||||
CCSD | 6 0.041 | 2 0.015 | 2 0.039 | 6 0.056 | 6 0.012 | 2 0.054 | 1 0.007 | 3 0.018 | 3 0.043 | 3 0.017 | ||||||||||||||
CCSD=FULL | 2 0.038 | 2 0.008 | 2 0.038 | 2 0.061 | 2 0.006 | 2 0.051 | 1 0.001 | |||||||||||||||||
CCSD(T) | 6 0.057 | 2 0.060 | 4 0.180 | 2 0.087 | 3 0.203 | 5 0.062 | 6 0.084 | 6 0.025 | 2 0.077 | 3 0.009 | 3 0.061 | 3 0.009 | ||||||||||||
CCSD(T)=FULL | 6 0.085 | 5 0.060 | 6 0.082 | 6 0.022 | 2 0.074 | 3 0.010 | 3 0.009 | |||||||||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6 1.112 | 6 0.024 | 5 0.560 | 6 0.023 | 5 0.620 | 6 3.429 | 6 0.065 | ||
density functional | B3LYP | 6 0.278 | 6 0.080 | 6 0.271 | 6 0.078 | 6 0.273 | 6 0.270 | 6 0.057 | ||
PBEPBE | 6 0.058 | |||||||||
wB97X-D | 2 0.209 | 2 0.047 | 2 0.202 | 2 0.045 | 2 0.199 | 2 0.191 | ||||
Moller Plesset perturbation | MP2 | 5 0.261 | 6 0.064 | 5 0.255 | 6 0.062 | 5 0.253 | 5 0.262 | 6 0.055 |