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 |
---|---|
PCl3 | Phosphorus trichloride |
Cl3PO | Phosphoryl chloride |
PCl5 | Phosphorus pentachloride |
PCl | phosphorus chloride |
OPCl | Phosphorus oxychloride |
semi-empirical | AM1 | 1 0.142 |
---|---|---|
PM3 | 1 0.034 | |
PM6 | 6 0.023 | |
composite | G2 | 1 0.005 |
G3 | 1 0.005 | |
G3B3 | 6 0.049 | |
G4 | 6 0.030 | |
CBS-Q | 1 0.005 | |
molecular mechanics | DREIDING | 2 0.202 |
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5 0.089 | 6 0.200 | 6 0.015 | 6 0.171 | 6 0.015 | 6 0.015 | 2 0.021 | 6 0.022 | 5 0.018 | 6 0.010 | 6 0.008 | 6 0.027 | 6 0.031 | 6 0.013 | 1 0.001 | 6 0.034 | 5 0.011 | 1 0.000 | 1 0.012 | 5 0.006 | 1 0.002 | 1 0.001 | 1 0.001 | 5 0.015 |
ROHF | 1 0.029 | 1 0.012 | 1 0.001 | 1 0.002 | 1 0.001 | 1 0.001 | |||||||||||||||||||
density functional | LSDA | 5 0.114 | 4 0.182 | 4 0.008 | 5 0.170 | 5 0.022 | 4 0.023 | 4 0.024 | 5 0.026 | 4 0.028 | 4 0.010 | 4 0.035 | 4 0.012 | 4 0.035 | |||||||||||
BLYP | 5 0.174 | 6 0.262 | 6 0.068 | 6 0.241 | 6 0.063 | 6 0.081 | 6 0.083 | 4 0.091 | 5 0.097 | 5 0.066 | 1 0.064 | 1 0.104 | 6 0.094 | 6 0.070 | 5 0.097 | 1 0.081 | 1 0.084 | 1 0.067 | 1 0.066 | 1 0.069 | 1 0.068 | ||||
B1B95 | 5 0.122 | 1 0.012 | 5 0.011 | 5 0.177 | 5 0.018 | 5 0.021 | 5 0.021 | 5 0.027 | 5 0.027 | 5 0.010 | 1 0.000 | 1 0.029 | 5 0.035 | 5 0.011 | 5 0.033 | 2 0.050 | 1 0.017 | 1 0.002 | 1 0.001 | 1 0.003 | 1 0.002 | ||||
B3LYP | 5 0.143 | 6 0.227 | 6 0.036 | 6 0.206 | 6 0.049 | 6 0.049 | 6 0.050 | 6 0.057 | 1 0.068 | 6 0.035 | 5 0.028 | 6 0.058 | 6 0.062 | 6 0.039 | 1 0.038 | 3 0.062 | 5 0.038 | 1 0.038 | 1 0.049 | 5 0.030 | 1 0.032 | 1 0.035 | 1 0.034 | ||
B3LYPultrafine | 1 0.263 | 5 0.050 | 1 0.052 | 1 0.053 | 1 0.067 | 1 0.040 | 1 0.030 | 1 0.065 | 1 0.072 | 5 0.041 | 1 0.071 | 6 0.033 | 1 0.049 | 1 0.033 | 1 0.032 | 1 0.035 | 1 0.034 | ||||||||
B3PW91 | 1 0.137 | 6 0.209 | 6 0.021 | 6 0.187 | 6 0.032 | 6 0.032 | 4 0.032 | 6 0.038 | 1 0.043 | 6 0.018 | 1 0.012 | 1 0.044 | 6 0.045 | 6 0.022 | 5 0.047 | 2 0.050 | 1 0.030 | 1 0.014 | 1 0.014 | 1 0.016 | 1 0.015 | ||||
mPW1PW91 | 1 0.127 | 6 0.201 | 1 0.018 | 5 0.180 | 6 0.024 | 6 0.025 | 6 0.025 | 6 0.030 | 5 0.031 | 5 0.013 | 1 0.005 | 1 0.035 | 6 0.038 | 3 0.015 | 5 0.039 | 1 0.018 | 1 0.021 | 1 0.008 | 1 0.007 | 1 0.010 | 1 0.009 | ||||
M06-2X | 1 0.111 | 1 0.219 | 6 0.012 | 1 0.175 | 6 0.022 | 1 0.022 | 1 0.022 | 1 0.032 | 1 0.032 | 2 0.050 | 6 0.006 | 1 0.032 | 1 0.042 | 2 0.050 | 1 0.043 | 2 0.050 | 1 0.023 | 1 0.008 | 1 0.007 | 1 0.009 | 1 0.008 | ||||
PBEPBE | 1 0.162 | 5 0.233 | 1 0.052 | 1 0.224 | 5 0.054 | 5 0.054 | 5 0.055 | 5 0.063 | 5 0.063 | 5 0.038 | 6 0.027 | 1 0.068 | 4 0.068 | 5 0.043 | 1 0.073 | 2 0.044 | 1 0.051 | 1 0.036 | 1 0.034 | 1 0.038 | 1 0.036 | ||||
PBEPBEultrafine | 1 0.271 | 5 0.054 | 1 0.057 | 1 0.058 | 1 0.072 | 1 0.044 | 1 0.033 | 1 0.068 | 1 0.075 | 1 0.048 | 1 0.073 | 1 0.047 | 1 0.051 | 1 0.035 | 1 0.034 | 1 0.037 | 1 0.035 | ||||||||
PBE1PBE | 1 0.124 | 1 0.017 | 1 0.017 | 1 0.184 | 6 0.023 | 1 0.022 | 1 0.022 | 1 0.032 | 1 0.032 | 1 0.013 | 1 0.003 | 1 0.033 | 1 0.041 | 1 0.017 | 1 0.040 | 1 0.016 | 1 0.020 | 1 0.007 | 1 0.006 | 1 0.008 | 1 0.007 | ||||
HSEh1PBE | 1 0.127 | 6 0.191 | 1 0.020 | 1 0.188 | 6 0.025 | 1 0.025 | 6 0.026 | 1 0.036 | 1 0.036 | 1 0.016 | 1 0.006 | 1 0.037 | 1 0.044 | 6 0.016 | 1 0.044 | 1 0.019 | 1 0.022 | 1 0.009 | 1 0.008 | 1 0.010 | 1 0.009 | ||||
TPSSh | 1 0.147 | 1 0.259 | 1 0.037 | 1 0.209 | 6 0.040 | 1 0.041 | 6 0.040 | 1 0.051 | 1 0.051 | 6 0.034 | 1 0.017 | 1 0.051 | 1 0.061 | 6 0.036 | 1 0.025 | 1 0.059 | 1 0.032 | 1 0.023 | 1 0.038 | 1 0.020 | 1 0.019 | 1 0.021 | 1 0.020 | ||
wB97X-D | 1 0.122 | 1 0.227 | 6 0.031 | 1 0.174 | 6 0.033 | 1 0.019 | 6 0.034 | 1 0.029 | 6 0.037 | 1 0.012 | 1 0.001 | 6 0.037 | 6 0.037 | 6 0.032 | 1 0.010 | 1 0.040 | 6 0.032 | 1 0.009 | 1 0.018 | 1 0.006 | 1 0.005 | 1 0.008 | 1 0.007 | ||
B97D3 | 1 0.180 | 6 0.146 | 1 0.061 | 1 0.240 | 6 0.051 | 1 0.069 | 6 0.051 | 1 0.083 | 6 0.056 | 1 0.055 | 6 0.038 | 6 0.067 | 1 0.087 | 6 0.045 | 1 0.051 | 1 0.086 | 6 0.048 | 1 0.050 | 1 0.063 | 1 0.045 | 1 0.044 | 1 0.047 | 1 0.046 | 6 0.048 | |
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1 0.147 | 6 0.256 | 6 0.012 | 6 0.231 | 6 0.033 | 6 0.019 | 6 0.019 | 6 0.037 | 5 0.026 | 6 0.030 | 1 0.004 | 6 0.031 | 6 0.071 | 3 0.042 | 2 0.006 | 3 0.056 | 2 0.051 | 2 0.006 | 1 0.031 | 6 0.006 | 1 0.010 | 1 0.010 | 1 0.010 | |
MP2=FULL | 1 0.147 | 3 0.267 | 1 0.020 | 1 0.269 | 6 0.032 | 4 0.018 | 4 0.019 | 6 0.026 | 1 0.035 | 2 0.052 | 1 0.001 | 1 0.036 | 3 0.043 | 2 0.051 | 2 0.003 | 3 0.054 | 2 0.052 | 1 0.002 | 1 0.028 | 4 0.003 | 1 0.001 | 1 0.006 | 1 0.006 | ||
MP3 | 5 0.019 | 6 0.033 | 1 0.000 | 1 0.028 | 1 0.043 | 1 0.013 | 1 0.022 | 1 0.005 | 1 0.006 | 1 0.005 | 1 0.006 | ||||||||||||||
MP3=FULL | 1 0.267 | 1 0.005 | 1 0.215 | 6 0.033 | 1 0.010 | 6 0.033 | 1 0.023 | 1 0.023 | 1 0.005 | 1 0.004 | 1 0.028 | 1 0.042 | 1 0.008 | 1 0.053 | 1 0.007 | 1 0.020 | 1 0.003 | 1 0.004 | 1 0.002 | 1 0.003 | |||||
MP4 | 2 0.029 | 1 0.040 | 2 0.023 | ||||||||||||||||||||||
B2PLYP | 1 0.150 | 1 0.287 | 1 0.034 | 1 0.237 | 6 0.041 | 1 0.039 | 1 0.039 | 1 0.055 | 1 0.055 | 2 0.051 | 1 0.019 | 1 0.054 | 1 0.064 | 6 0.036 | 1 0.068 | 2 0.053 | 1 0.041 | 1 0.022 | 1 0.022 | 1 0.023 | 1 0.023 | ||||
B2PLYP=FULL | 1 0.150 | 1 0.288 | 1 0.033 | 1 0.237 | 1 0.038 | 1 0.038 | 1 0.038 | 1 0.054 | 1 0.054 | 1 0.027 | 1 0.018 | 1 0.054 | 1 0.064 | 1 0.033 | 1 0.067 | 1 0.032 | 1 0.040 | 1 0.020 | 1 0.019 | 1 0.022 | 1 0.022 | ||||
B2PLYP=FULLultrafine | 1 0.150 | 1 0.288 | 1 0.033 | 1 0.237 | 6 0.034 | 1 0.037 | 1 0.038 | 1 0.054 | 1 0.054 | 1 0.027 | 1 0.018 | 1 0.053 | 6 0.051 | 6 0.025 | 1 0.067 | 6 0.026 | 1 0.040 | 1 0.020 | 1 0.019 | 1 0.022 | 1 0.022 | ||||
Configuration interaction | CID | 1 0.268 | 1 0.004 | 1 0.214 | 4 0.015 | 2 0.026 | 1 0.009 | 1 0.038 | 1 0.006 | 1 0.017 | 1 0.004 | 1 0.005 | 1 0.004 | 1 0.005 | |||||||||||
CISD | 1 0.274 | 1 0.006 | 1 0.219 | 4 0.016 | 1 0.020 | 1 0.008 | 1 0.040 | 1 0.007 | 1 0.019 | 1 0.003 | 1 0.004 | 1 0.003 | 1 0.004 | ||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 6 0.263 | 1 0.020 | 1 0.253 | 5 0.037 | 1 0.020 | 2 0.028 | 3 0.033 | 6 0.032 | 2 0.049 | 1 0.005 | 1 0.039 | 2 0.054 | 2 0.049 | 1 0.064 | 2 0.050 | 1 0.032 | 1 0.010 | 1 0.010 | 1 0.010 | 1 0.010 | ||||
QCISD(T) | 1 0.035 | 1 0.043 | |||||||||||||||||||||||
Coupled Cluster | CCD | 1 0.283 | 1 0.011 | 1 0.233 | 6 0.034 | 1 0.014 | 1 0.013 | 2 0.031 | 1 0.027 | 1 0.013 | 1 0.000 | 1 0.032 | 1 0.047 | 1 0.014 | 1 0.056 | 1 0.015 | 1 0.025 | 1 0.006 | 1 0.006 | 1 0.006 | 1 0.006 | ||||
CCSD | 3 0.041 | 1 0.017 | 1 0.016 | 2 0.034 | 1 0.030 | 2 0.049 | 1 0.002 | 1 0.035 | 1 0.050 | 2 0.049 | 1 0.005 | 1 0.059 | 2 0.049 | 1 0.005 | 1 0.028 | 1 0.008 | 1 0.008 | 1 0.008 | 1 0.008 | ||||||
CCSD=FULL | 2 0.048 | 2 0.006 | 1 0.002 | 1 0.034 | 1 0.048 | 2 0.049 | 1 0.000 | 1 0.057 | 2 0.050 | 1 0.001 | 1 0.025 | 1 0.001 | 1 0.003 | 1 0.004 | 1 0.003 | ||||||||||
CCSD(T) | 3 0.029 | 1 0.034 | 1 0.042 | ||||||||||||||||||||||
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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-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 0.176 | 6 0.036 | 6 0.176 | 6 0.036 | 6 0.183 | 6 0.188 | 6 0.031 | ||
density functional | BLYP | 1 0.065 | ||||||||
B1B95 | 4 0.204 | 5 0.053 | 1 0.001 | |||||||
B3LYP | 6 0.223 | 6 0.072 | 6 0.220 | 6 0.070 | 6 0.226 | 6 0.225 | 6 0.036 | |||
B3LYPultrafine | 1 0.032 | |||||||||
B3PW91 | 1 0.014 | |||||||||
mPW1PW91 | 1 0.007 | |||||||||
M06-2X | 1 0.007 | |||||||||
PBEPBE | 6 0.036 | |||||||||
PBEPBEultrafine | 1 0.035 | |||||||||
PBE1PBE | 1 0.006 | |||||||||
HSEh1PBE | 1 0.008 | |||||||||
TPSSh | 1 0.019 | |||||||||
wB97X-D | 1 0.192 | 1 0.050 | 1 0.193 | 1 0.049 | 1 0.209 | 1 0.206 | 1 0.005 | |||
B97D3 | 1 0.044 | |||||||||
Moller Plesset perturbation | MP2 | 6 0.237 | 6 0.046 | 6 0.237 | 6 0.045 | 6 0.235 | 6 0.240 | 6 0.031 | ||
MP2=FULL | 1 0.002 | |||||||||
MP3 | 1 0.001 | |||||||||
MP3=FULL | 1 0.001 | |||||||||
B2PLYP | 1 0.020 | |||||||||
B2PLYP=FULL | 1 0.019 | |||||||||
B2PLYP=FULLultrafine | 1 0.019 | |||||||||
Configuration interaction | CID | 1 0.007 | ||||||||
CISD | 1 0.006 | |||||||||
Quadratic configuration interaction | QCISD | 1 0.007 | ||||||||
Coupled Cluster | CCD | 1 0.001 | ||||||||
CCSD | 1 0.005 | |||||||||
CCSD=FULL | 1 0.001 |