IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for rOCl
Species with coordinate rOClSpecies | Name |
---|---|
CH3OCl | methyl hypochlorite |
HClO4 | perchloric acid |
ClOOCl | Dichlorine dioxide |
ClOF3 | Chlorine trifluoride oxide |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
semi-empirical | AM1 | 3 0.164 |
---|---|---|
PM3 | 4 0.029 | |
PM6 | 8 0.117 | |
composite | G2 | 8 0.022 |
G3 | 8 0.022 | |
G3B3 | 8 0.031 | |
G4 | 8 0.018 | |
CBS-Q | 8 0.022 |
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(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 8 0.715 | 7 0.568 | 8 0.023 | 7 0.522 | 13 0.085 | 8 0.022 | 8 0.022 | 8 0.022 | 8 0.022 | 8 0.039 | 12 0.088 | 8 0.018 | 8 0.037 | 2 0.051 | 7 0.024 | 7 0.038 | 2 0.051 | 4 0.049 | 4 0.021 | 4 0.049 | 8 0.037 | ||
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 | 8 0.313 | 1 0.077 | 8 0.074 | 8 0.254 | 8 0.091 | 8 0.091 | 8 0.089 | 8 0.115 | 8 0.115 | 7 0.066 | 7 0.108 | 8 0.110 | 8 0.063 | 7 0.102 | 7 0.063 | 4 0.010 | 4 0.056 | 4 0.011 | |||||
BLYP | 8 0.379 | 8 0.284 | 8 0.139 | 8 0.322 | 13 0.089 | 8 0.163 | 8 0.163 | 8 0.189 | 8 0.189 | 8 0.135 | 7 0.183 | 8 0.179 | 8 0.138 | 3 0.224 | 3 0.191 | 4 0.055 | 4 0.113 | 4 0.056 | ||||||
B1B95 | 8 0.316 | 8 0.045 | 8 0.234 | 8 0.039 | 8 0.039 | 8 0.038 | 8 0.049 | 8 0.049 | 8 0.014 | 7 0.046 | 8 0.057 | 8 0.014 | 7 0.053 | 7 0.014 | 4 0.013 | 4 0.041 | 4 0.012 | |||||||
B3LYP | 8 0.337 | 8 0.222 | 8 0.072 | 8 0.261 | 8 0.072 | 8 0.072 | 8 0.070 | 8 0.090 | 8 0.090 | 8 0.042 | 12 0.113 | 8 0.094 | 8 0.042 | 7 0.086 | 8 0.039 | 4 0.015 | 4 0.067 | 4 0.015 | ||||||
B3LYPultrafine | 3 0.194 | 8 0.073 | 3 0.091 | 3 0.084 | 3 0.126 | 3 0.095 | 3 0.121 | 3 0.053 | 3 0.093 | 8 0.017 | ||||||||||||||
B3PW91 | 8 0.324 | 8 0.208 | 8 0.059 | 8 0.247 | 8 0.058 | 8 0.058 | 8 0.056 | 8 0.074 | 8 0.074 | 8 0.030 | 7 0.067 | 8 0.080 | 8 0.029 | 3 0.078 | 3 0.034 | 4 0.009 | 4 0.054 | 4 0.009 | ||||||
mPW1PW91 | 8 0.317 | 8 0.197 | 8 0.049 | 8 0.235 | 8 0.044 | 8 0.044 | 8 0.042 | 8 0.054 | 8 0.054 | 8 0.018 | 7 0.051 | 8 0.062 | 8 0.018 | 7 0.058 | 7 0.018 | 4 0.011 | 4 0.045 | 4 0.010 | ||||||
M06-2X | 8 0.313 | 8 0.178 | 13 0.040 | 8 0.212 | 12 0.092 | 8 0.026 | 8 0.026 | 8 0.026 | 8 0.026 | 8 0.009 | 8 0.014 | 7 0.031 | 8 0.038 | 8 0.012 | 7 0.040 | 7 0.013 | 4 0.015 | 4 0.036 | 4 0.015 | |||||
PBEPBE | 8 0.356 | 8 0.257 | 8 0.110 | 8 0.297 | 8 0.137 | 8 0.137 | 8 0.135 | 8 0.161 | 8 0.161 | 8 0.108 | 7 0.152 | 8 0.154 | 8 0.108 | 7 0.147 | 7 0.110 | 4 0.033 | 4 0.086 | 4 0.034 | ||||||
PBEPBEultrafine | 3 0.254 | 3 0.201 | 3 0.201 | 3 0.195 | 3 0.240 | 3 0.209 | 3 0.223 | 3 0.164 | 3 0.194 | 3 0.156 | ||||||||||||||
PBE1PBE | 7 0.331 | 7 0.043 | 7 0.242 | 11 0.107 | 7 0.044 | 7 0.043 | 7 0.055 | 7 0.055 | 7 0.018 | 7 0.050 | 7 0.063 | 7 0.018 | 7 0.057 | 7 0.017 | 4 0.011 | 4 0.043 | 4 0.011 | |||||||
HSEh1PBE | 8 0.316 | 12 0.188 | 8 0.049 | 8 0.237 | 12 0.098 | 8 0.046 | 12 0.097 | 8 0.058 | 8 0.058 | 8 0.020 | 7 0.053 | 8 0.065 | 12 0.091 | 7 0.060 | 7 0.019 | 4 0.011 | 4 0.045 | 4 0.010 | ||||||
TPSSh | 3 0.258 | 3 0.203 | 3 0.085 | 3 0.236 | 8 0.071 | 3 0.111 | 8 0.071 | 3 0.151 | 3 0.151 | 8 0.067 | 3 0.117 | 3 0.146 | 8 0.068 | 3 0.112 | 3 0.060 | |||||||||
wB97X-D | 3 0.240 | 3 0.160 | 8 0.072 | 3 0.184 | 8 0.068 | 3 0.040 | 8 0.068 | 3 0.053 | 8 0.068 | 3 0.017 | 8 0.068 | 8 0.069 | 8 0.067 | 3 0.047 | 8 0.068 | |||||||||
B97D3 | 7 0.111 | 7 0.080 | 7 0.080 | 7 0.081 | 8 0.071 | 7 0.166 | 7 0.076 | 7 0.123 | 8 0.118 | |||||||||||||||
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 | 3 0.121 | 10 0.189 | 8 0.062 | 8 0.228 | 15 0.058 | 8 0.042 | 10 0.043 | 13 0.057 | 8 0.044 | 8 0.015 | 14 0.093 | 8 0.060 | 11 0.016 | 7 0.063 | 9 0.016 | 4 0.008 | 4 0.050 | 4 0.008 | |||||
MP2=FULL | 3 0.121 | 8 0.193 | 8 0.062 | 8 0.228 | 10 0.039 | 8 0.039 | 10 0.041 | 8 0.042 | 8 0.042 | 8 0.011 | 7 0.045 | 8 0.059 | 10 0.013 | 7 0.060 | 9 0.035 | 4 0.009 | 4 0.050 | 4 0.008 | ||||||
MP3 | 8 0.032 | 8 0.066 | 3 0.028 | 3 0.052 | 3 0.002 | |||||||||||||||||||
MP3=FULL | 3 0.177 | 3 0.057 | 3 0.195 | 8 0.066 | 3 0.028 | 8 0.067 | 3 0.033 | 3 0.033 | 3 0.004 | 3 0.027 | 3 0.050 | 3 0.001 | 3 0.041 | |||||||||||
MP4 | 3 0.203 | 8 0.060 | 8 0.075 | 3 0.066 | 3 0.104 | 7 0.032 | 3 0.078 | 2 0.032 | 4 0.015 | 4 0.016 | ||||||||||||||
MP4=FULL | 2 0.205 | 3 0.056 | 3 0.092 | 3 0.102 | 3 0.029 | 3 0.074 | ||||||||||||||||||
B2PLYP | 3 0.232 | 3 0.190 | 3 0.073 | 3 0.224 | 7 0.128 | 3 0.067 | 3 0.063 | 3 0.112 | 3 0.112 | 3 0.042 | 3 0.074 | 3 0.111 | 3 0.108 | 3 0.082 | 4 0.032 | |||||||||
B2PLYP=FULL | 3 0.232 | 3 0.134 | 3 0.073 | 3 0.224 | 3 0.032 | 3 0.066 | 3 0.031 | 3 0.111 | 3 0.111 | 3 0.039 | 3 0.073 | 3 0.110 | 3 0.034 | 3 0.081 | 3 0.030 | |||||||||
B2PLYP=FULLultrafine | 3 0.232 | 3 0.190 | 3 0.073 | 3 0.224 | 11 0.061 | 3 0.066 | 3 0.062 | 3 0.112 | 3 0.112 | 3 0.039 | 3 0.073 | 11 0.094 | 11 0.032 | 3 0.081 | 11 0.031 | 1 0.021 | ||||||||
Configuration interaction | CID | 8 0.199 | 8 0.036 | 8 0.254 | 8 0.017 | 8 0.013 | ||||||||||||||||||
CISD | 8 0.202 | 8 0.038 | 8 0.254 | 8 0.019 | 8 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 | 7 0.258 | 8 0.071 | 3 0.214 | 8 0.047 | 8 0.047 | 8 0.048 | 8 0.046 | 8 0.046 | 8 0.018 | 7 0.048 | 8 0.066 | 8 0.015 | 7 0.066 | 7 0.015 | 4 0.014 | 4 0.050 | 4 0.014 | ||||||
QCISD(T) | 12 0.114 | 4 0.181 | 3 0.109 | 4 0.179 | 7 0.068 | 8 0.096 | 8 0.029 | 3 0.086 | 4 0.010 | 4 0.065 | 4 0.011 | |||||||||||||
QCISD(T)=FULL | 3 0.063 | 3 0.061 | 3 0.120 | 3 0.030 | 3 0.081 | |||||||||||||||||||
Coupled Cluster | CCD | 8 0.207 | 8 0.055 | 8 0.248 | 8 0.033 | 8 0.033 | 8 0.033 | 8 0.029 | 8 0.029 | 8 0.012 | 7 0.032 | 8 0.047 | 8 0.009 | 3 0.041 | 3 0.002 | 4 0.036 | ||||||||
CCSD | 8 0.042 | 3 0.016 | 3 0.040 | 8 0.059 | 8 0.013 | 3 0.054 | 2 0.007 | 4 0.015 | 4 0.046 | 4 0.015 | ||||||||||||||
CCSD=FULL | 3 0.038 | 3 0.008 | 3 0.039 | 3 0.065 | 3 0.006 | 3 0.051 | 2 0.001 | |||||||||||||||||
CCSD(T) | 12 0.112 | 3 0.063 | 6 0.151 | 3 0.098 | 4 0.178 | 7 0.064 | 8 0.090 | 8 0.027 | 3 0.081 | 4 0.010 | 4 0.062 | 4 0.010 | ||||||||||||
CCSD(T)=FULL | 8 0.098 | 7 0.063 | 8 0.088 | 8 0.024 | 3 0.077 | 4 0.009 | 4 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 |
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 | 8 0.996 | 8 0.026 | 7 0.540 | 8 0.024 | 7 0.616 | 8 2.985 | 8 0.075 | ||
density functional | B3LYP | 8 0.278 | 8 0.082 | 8 0.271 | 8 0.080 | 8 0.273 | 8 0.269 | 8 0.069 | ||
PBEPBE | 8 0.069 | |||||||||
wB97X-D | 3 0.194 | 3 0.044 | 3 0.188 | 3 0.042 | 3 0.189 | 3 0.183 | ||||
Moller Plesset perturbation | MP2 | 7 0.257 | 8 0.064 | 7 0.249 | 8 0.061 | 7 0.246 | 7 0.251 | 8 0.067 |