IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for rPCl
Species with coordinate rPClSpecies | Name |
---|---|
PCl3 | Phosphorus trichloride |
Cl3PO | Phosphoryl chloride |
PCl5 | Phosphorus pentachloride |
PCl | phosphorus chloride |
OPCl | Phosphorus oxychloride |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
semi-empirical | AM1 | 2 0.179 |
---|---|---|
PM3 | 14 0.032 | |
PM6 | 14 0.019 | |
composite | G2 | 11 0.049 |
G3 | 14 0.012 | |
G3B3 | 14 0.048 | |
G4 | 14 0.027 | |
CBS-Q | 9 0.011 | |
molecular mechanics | DREIDING | 5 0.192 |
rms differences (calculated - experiment) in Å
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 | 13 0.090 | 14 0.191 | 14 0.013 | 14 0.165 | 37 0.012 | 14 0.012 | 14 0.014 | 14 0.018 | 14 0.018 | 14 0.008 | 13 0.007 | 14 0.024 | 14 0.028 | 14 0.011 | 3 0.011 | 14 0.030 | 14 0.011 | 3 0.011 | 1 0.012 | 13 0.007 | 1 0.002 | 1 0.001 | 1 0.001 | 13 0.012 |
ROHF | 1 0.029 | 1 0.012 | 1 0.001 | 1 0.002 | 1 0.001 | 1 0.001 | |||||||||||||||||||
density functional | LSDA | 13 0.118 | 13 0.176 | 13 0.008 | 13 0.170 | 13 0.023 | 13 0.023 | 13 0.023 | 13 0.026 | 13 0.026 | 13 0.011 | 13 0.034 | 13 0.012 | 13 0.034 | 1 0.017 | ||||||||||
BLYP | 13 0.171 | 14 0.258 | 14 0.065 | 14 0.240 | 27 0.069 | 14 0.080 | 14 0.082 | 9 0.086 | 14 0.090 | 14 0.063 | 1 0.064 | 1 0.104 | 14 0.092 | 14 0.068 | 13 0.094 | 1 0.081 | 1 0.084 | 1 0.067 | 1 0.066 | 1 0.069 | 1 0.068 | ||||
B1B95 | 14 0.120 | 1 0.012 | 14 0.010 | 14 0.174 | 14 0.018 | 14 0.020 | 14 0.021 | 14 0.025 | 14 0.025 | 14 0.010 | 1 0.000 | 1 0.029 | 14 0.033 | 14 0.010 | 1 0.019 | 14 0.031 | 5 0.055 | 1 0.019 | 1 0.017 | 1 0.002 | 1 0.001 | 1 0.003 | 1 0.002 | ||
B3LYP | 14 0.139 | 14 0.222 | 14 0.034 | 14 0.204 | 14 0.048 | 14 0.048 | 14 0.049 | 14 0.055 | 2 0.052 | 14 0.034 | 13 0.027 | 14 0.057 | 14 0.061 | 14 0.038 | 3 0.026 | 6 0.059 | 14 0.034 | 3 0.025 | 1 0.049 | 13 0.028 | 1 0.032 | 1 0.035 | 1 0.034 | ||
B3LYPultrafine | 1 0.263 | 14 0.048 | 1 0.052 | 1 0.053 | 1 0.067 | 1 0.040 | 1 0.030 | 1 0.065 | 1 0.072 | 12 0.040 | 1 0.071 | 14 0.030 | 1 0.049 | 1 0.033 | 1 0.032 | 1 0.035 | 1 0.034 | ||||||||
B3PW91 | 2 0.112 | 14 0.204 | 14 0.019 | 14 0.185 | 14 0.032 | 14 0.032 | 9 0.031 | 14 0.036 | 2 0.032 | 14 0.019 | 1 0.012 | 1 0.044 | 14 0.044 | 14 0.022 | 13 0.046 | 4 0.059 | 1 0.030 | 1 0.014 | 1 0.014 | 1 0.016 | 1 0.015 | ||||
mPW1PW91 | 3 0.088 | 14 0.195 | 2 0.014 | 14 0.177 | 14 0.024 | 14 0.024 | 14 0.025 | 14 0.029 | 14 0.029 | 14 0.013 | 1 0.005 | 1 0.035 | 14 0.037 | 6 0.014 | 13 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 | 14 0.011 | 1 0.175 | 14 0.022 | 1 0.022 | 1 0.022 | 1 0.032 | 1 0.032 | 4 0.060 | 15 0.008 | 1 0.032 | 1 0.042 | 4 0.060 | 1 0.043 | 4 0.060 | 1 0.023 | 1 0.008 | 1 0.007 | 1 0.009 | 1 0.008 | ||||
PBEPBE | 2 0.131 | 14 0.225 | 2 0.038 | 2 0.202 | 14 0.052 | 14 0.052 | 14 0.052 | 14 0.058 | 14 0.058 | 14 0.036 | 25 0.028 | 1 0.068 | 11 0.063 | 14 0.040 | 2 0.057 | 6 0.037 | 1 0.002 | 1 0.051 | 1 0.036 | 1 0.034 | 1 0.038 | 1 0.036 | |||
PBEPBEultrafine | 1 0.271 | 24 0.053 | 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 | 14 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 | 13 0.193 | 1 0.020 | 1 0.188 | 13 0.026 | 1 0.025 | 14 0.025 | 1 0.036 | 1 0.036 | 1 0.016 | 1 0.006 | 1 0.037 | 1 0.044 | 13 0.017 | 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 | 14 0.040 | 1 0.041 | 14 0.040 | 1 0.051 | 1 0.051 | 14 0.036 | 1 0.017 | 1 0.051 | 1 0.061 | 14 0.037 | 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 | 14 0.034 | 1 0.174 | 14 0.036 | 1 0.019 | 14 0.036 | 1 0.029 | 14 0.038 | 1 0.012 | 1 0.001 | 14 0.039 | 14 0.037 | 14 0.035 | 1 0.010 | 1 0.040 | 14 0.035 | 1 0.009 | 1 0.018 | 1 0.006 | 1 0.005 | 1 0.008 | 1 0.007 | ||
B97D3 | 1 0.180 | 14 0.116 | 1 0.061 | 1 0.240 | 14 0.048 | 1 0.069 | 14 0.048 | 1 0.083 | 14 0.052 | 1 0.055 | 14 0.039 | 14 0.065 | 1 0.087 | 14 0.044 | 1 0.051 | 1 0.086 | 14 0.046 | 1 0.050 | 1 0.063 | 1 0.045 | 1 0.044 | 1 0.047 | 1 0.046 | 14 0.046 | |
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 | 2 0.118 | 14 0.247 | 14 0.010 | 14 0.225 | 30 0.034 | 14 0.017 | 14 0.018 | 27 0.031 | 14 0.023 | 17 0.031 | 1 0.004 | 14 0.029 | 14 0.054 | 9 0.041 | 2 0.006 | 6 0.049 | 6 0.050 | 2 0.006 | 1 0.031 | 13 0.006 | 1 0.010 | 1 0.010 | 1 0.010 | |
MP2=FULL | 2 0.117 | 6 0.249 | 2 0.018 | 2 0.235 | 17 0.032 | 9 0.016 | 9 0.016 | 14 0.022 | 2 0.025 | 5 0.057 | 1 0.001 | 1 0.036 | 6 0.037 | 5 0.056 | 2 0.003 | 6 0.048 | 5 0.057 | 1 0.002 | 1 0.028 | 8 0.004 | 1 0.001 | 1 0.006 | 1 0.006 | ||
MP3 | 14 0.020 | 14 0.035 | 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 | 14 0.035 | 1 0.010 | 14 0.036 | 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 | 1 0.241 | 5 0.025 | 1 0.040 | 1 0.015 | 4 0.023 | ||||||||||||||||||||
B2PLYP | 1 0.150 | 1 0.287 | 1 0.034 | 1 0.237 | 17 0.040 | 1 0.039 | 1 0.039 | 1 0.055 | 1 0.055 | 4 0.059 | 1 0.019 | 1 0.054 | 1 0.064 | 17 0.043 | 1 0.068 | 4 0.060 | 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 | 26 0.033 | 1 0.037 | 1 0.038 | 1 0.054 | 1 0.054 | 1 0.027 | 1 0.018 | 1 0.053 | 15 0.050 | 15 0.025 | 1 0.067 | 15 0.025 | 1 0.040 | 1 0.020 | 1 0.019 | 1 0.022 | 1 0.022 | ||||
Configuration interaction | CID | 2 0.248 | 2 0.008 | 2 0.206 | 9 0.012 | 3 0.021 | 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 | 2 0.255 | 2 0.007 | 2 0.212 | 9 0.013 | 2 0.015 | 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 | 14 0.257 | 2 0.014 | 2 0.238 | 14 0.036 | 2 0.017 | 3 0.025 | 6 0.028 | 14 0.029 | 5 0.053 | 1 0.005 | 1 0.039 | 3 0.049 | 5 0.053 | 1 0.064 | 4 0.059 | 1 0.032 | 1 0.010 | 1 0.010 | 1 0.010 | 1 0.010 | ||||
QCISD(T) | 2 0.029 | 1 0.043 | 1 0.043 | 1 0.012 | 1 0.053 | 1 0.013 | |||||||||||||||||||
Coupled Cluster | CCD | 2 0.262 | 2 0.008 | 2 0.221 | 17 0.033 | 2 0.012 | 2 0.012 | 3 0.026 | 2 0.021 | 2 0.009 | 1 0.000 | 1 0.032 | 3 0.044 | 2 0.010 | 2 0.049 | 2 0.011 | 1 0.025 | 1 0.006 | 1 0.006 | 1 0.006 | 1 0.006 | ||||
CCSD | 12 0.037 | 1 0.017 | 1 0.016 | 2 0.034 | 1 0.030 | 4 0.059 | 1 0.002 | 1 0.035 | 1 0.050 | 4 0.059 | 1 0.005 | 1 0.059 | 4 0.059 | 1 0.005 | 1 0.028 | 1 0.008 | 1 0.008 | 1 0.008 | 1 0.008 | ||||||
CCSD=FULL | 4 0.057 | 4 0.006 | 1 0.002 | 1 0.034 | 1 0.048 | 4 0.060 | 1 0.000 | 1 0.057 | 4 0.061 | 1 0.001 | 1 0.025 | 1 0.001 | 1 0.003 | 1 0.004 | 1 0.003 | ||||||||||
CCSD(T) | 8 0.027 | 1 0.034 | 1 0.042 | 1 0.013 | 2 0.050 | 2 0.019 | 1 0.003 | 2 0.061 | 2 0.021 | ||||||||||||||||
CCSD(T)=FULL | 1 0.017 | ||||||||||||||||||||||||
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 |
rms differences (calculated - experiment) in Å
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 14 0.172 | 14 0.033 | 14 0.172 | 14 0.033 | 14 0.176 | 14 0.181 | 14 0.035 | ||
density functional | BLYP | 1 0.065 | ||||||||
B1B95 | 12 0.204 | 12 0.055 | 1 0.001 | |||||||
B3LYP | 14 0.223 | 14 0.071 | 14 0.219 | 14 0.070 | 14 0.224 | 14 0.222 | 14 0.037 | |||
B3LYPultrafine | 1 0.032 | |||||||||
B3PW91 | 1 0.014 | |||||||||
mPW1PW91 | 1 0.007 | |||||||||
M06-2X | 1 0.007 | |||||||||
PBEPBE | 14 0.037 | |||||||||
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 | 14 0.235 | 14 0.045 | 14 0.234 | 14 0.043 | 14 0.229 | 14 0.235 | 14 0.034 | ||
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 |