IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for rFS
Species with coordinate rFSSpecies | Name |
---|---|
SO2F2 | Sulfuryl fluoride |
F2SO | Thionyl Fluoride |
FSSF | Difluorodisulfane |
SOF4 | Sulfur tetrafluoride oxide |
SF5Cl | sulfur chloropentafluoride |
FSN | Thiazyl fluoride |
SFCl | Sulfur chloride fluoride |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
semi-empirical | AM1 | 15 0.044 |
---|---|---|
PM3 | 19 0.031 | |
PM6 | 17 0.055 | |
composite | G2 | 17 0.014 |
G3 | 17 0.014 | |
G3B3 | 17 0.025 | |
G4 | 17 0.008 | |
CBS-Q | 17 0.011 |
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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 17 0.083 | 17 0.052 | 17 0.016 | 17 0.109 | 21 0.041 | 17 0.014 | 17 0.010 | 17 0.015 | 17 0.015 | 17 0.038 | 2 0.045 | 17 0.016 | 17 0.010 | 17 0.034 | 4 0.048 | 17 0.007 | 17 0.034 | 4 0.048 | 3 0.013 | 14 0.044 | 9 0.045 | 1 0.003 | 1 0.060 | 1 0.009 | 16 0.033 | |
density functional | LSDA | 16 0.166 | 2 0.019 | 16 0.023 | 16 0.174 | 16 0.030 | 16 0.030 | 16 0.044 | 16 0.042 | 16 0.042 | 16 0.009 | 1 0.017 | 14 0.048 | 16 0.054 | 16 0.021 | 16 0.060 | 14 0.024 | 3 0.031 | 14 0.007 | 9 0.008 | 1 0.063 | 1 0.009 | |||||
BLYP | 17 0.204 | 17 0.158 | 17 0.063 | 17 0.220 | 28 0.061 | 17 0.073 | 17 0.094 | 17 0.092 | 17 0.092 | 17 0.046 | 2 0.070 | 15 0.099 | 17 0.098 | 17 0.067 | 6 0.112 | 6 0.075 | 3 0.083 | 14 0.052 | 9 0.053 | 1 0.121 | 1 0.071 | 1 0.088 | 1 0.056 | ||||
B1B95 | 17 0.150 | 1 0.017 | 17 0.018 | 17 0.160 | 17 0.022 | 17 0.022 | 17 0.031 | 17 0.029 | 17 0.029 | 17 0.008 | 1 0.004 | 15 0.033 | 17 0.044 | 17 0.010 | 17 0.047 | 21 0.011 | 3 0.024 | 14 0.006 | 9 0.006 | 1 0.051 | 1 0.005 | 1 0.039 | 1 0.005 | ||||
B3LYP | 17 0.166 | 17 0.118 | 17 0.033 | 17 0.180 | 17 0.040 | 17 0.040 | 17 0.054 | 17 0.051 | 17 0.051 | 17 0.014 | 2 0.026 | 17 0.056 | 17 0.064 | 17 0.029 | 4 0.023 | 17 0.069 | 17 0.032 | 4 0.025 | 3 0.044 | 14 0.016 | 9 0.016 | 1 0.076 | 1 0.022 | 1 0.058 | 1 0.024 | ||
B3LYPultrafine | 6 0.118 | 17 0.040 | 6 0.043 | 6 0.057 | 6 0.055 | 2 0.009 | 2 0.026 | 11 0.053 | 13 0.062 | 13 0.028 | 13 0.067 | 17 0.029 | 1 0.053 | 12 0.016 | 7 0.015 | 1 0.076 | 1 0.022 | 1 0.058 | 1 0.024 | ||||||||
B3PW91 | 17 0.161 | 17 0.112 | 17 0.028 | 17 0.173 | 17 0.033 | 17 0.033 | 17 0.044 | 17 0.042 | 17 0.042 | 17 0.010 | 2 0.014 | 15 0.046 | 17 0.056 | 17 0.021 | 6 0.062 | 8 0.023 | 3 0.035 | 14 0.008 | 9 0.007 | 1 0.064 | 1 0.009 | 1 0.048 | 1 0.014 | ||||
mPW1PW91 | 17 0.153 | 17 0.103 | 17 0.022 | 17 0.164 | 17 0.027 | 17 0.027 | 17 0.036 | 17 0.034 | 17 0.034 | 17 0.007 | 2 0.005 | 15 0.038 | 17 0.049 | 17 0.013 | 15 0.052 | 15 0.016 | 3 0.027 | 14 0.004 | 9 0.003 | 1 0.055 | 1 0.001 | 1 0.042 | 1 0.009 | ||||
M06-2X | 15 0.130 | 15 0.086 | 26 0.015 | 15 0.144 | 17 0.018 | 15 0.020 | 15 0.026 | 15 0.024 | 15 0.024 | 17 0.008 | 18 0.006 | 15 0.028 | 15 0.039 | 17 0.008 | 15 0.040 | 17 0.009 | 3 0.015 | 14 0.007 | 9 0.007 | 1 0.038 | 1 0.006 | 1 0.033 | 1 0.004 | ||||
PBEPBE | 17 0.191 | 17 0.143 | 17 0.049 | 17 0.205 | 17 0.058 | 17 0.058 | 17 0.075 | 17 0.073 | 17 0.073 | 17 0.034 | 2 0.047 | 15 0.079 | 17 0.083 | 17 0.050 | 15 0.091 | 15 0.054 | 3 0.065 | 14 0.036 | 9 0.036 | 1 0.098 | 1 0.045 | 1 0.073 | 1 0.040 | ||||
PBEPBEultrafine | 6 0.144 | 13 0.056 | 6 0.061 | 6 0.078 | 6 0.077 | 2 0.030 | 2 0.047 | 11 0.074 | 13 0.080 | 13 0.048 | 13 0.087 | 13 0.052 | 1 0.075 | 12 0.036 | 7 0.034 | 1 0.098 | 1 0.046 | 1 0.073 | 1 0.040 | ||||||||
PBE1PBE | 13 0.148 | 1 0.021 | 13 0.019 | 13 0.161 | 15 0.023 | 13 0.025 | 13 0.034 | 13 0.031 | 13 0.031 | 13 0.006 | 2 0.004 | 13 0.035 | 13 0.046 | 13 0.012 | 13 0.049 | 13 0.014 | 1 0.032 | 12 0.004 | 7 0.003 | 1 0.053 | 1 0.003 | 1 0.042 | 1 0.008 | ||||
HSEh1PBE | 15 0.161 | 17 0.104 | 15 0.023 | 15 0.169 | 17 0.028 | 15 0.029 | 17 0.038 | 15 0.036 | 15 0.036 | 15 0.007 | 2 0.007 | 15 0.040 | 15 0.051 | 17 0.015 | 15 0.054 | 15 0.018 | 3 0.029 | 14 0.004 | 9 0.003 | 1 0.057 | 1 0.001 | 1 0.044 | 1 0.010 | ||||
TPSSh | 6 0.175 | 11 0.117 | 11 0.031 | 11 0.179 | 17 0.034 | 11 0.039 | 17 0.043 | 11 0.048 | 6 0.054 | 17 0.013 | 2 0.024 | 11 0.051 | 11 0.059 | 17 0.023 | 2 0.023 | 11 0.063 | 11 0.029 | 2 0.025 | 1 0.053 | 10 0.015 | 5 0.010 | 1 0.075 | 1 0.019 | 1 0.056 | 1 0.023 | ||
wB97X-D | 6 0.158 | 6 0.103 | 17 0.018 | 6 0.164 | 17 0.020 | 6 0.028 | 17 0.027 | 6 0.036 | 17 0.025 | 6 0.007 | 2 0.005 | 17 0.027 | 17 0.033 | 17 0.010 | 2 0.004 | 6 0.053 | 17 0.011 | 2 0.006 | 1 0.032 | 5 0.005 | 1 0.054 | 1 0.003 | 1 0.041 | 1 0.007 | |||
B97D3 | 2 0.125 | 13 0.109 | 2 0.051 | 2 0.197 | 13 0.046 | 2 0.053 | 13 0.060 | 2 0.080 | 13 0.057 | 2 0.030 | 17 0.029 | 13 0.076 | 2 0.087 | 13 0.037 | 2 0.045 | 2 0.100 | 13 0.050 | 2 0.048 | 1 0.077 | 1 0.043 | 1 0.101 | 1 0.045 | 1 0.070 | 17 0.050 | |||
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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 17 0.145 | 17 0.110 | 17 0.028 | 17 0.195 | 30 0.032 | 17 0.039 | 17 0.056 | 28 0.033 | 17 0.040 | 19 0.009 | 2 0.031 | 17 0.048 | 17 0.061 | 23 0.016 | 2 0.024 | 17 0.071 | 19 0.021 | 2 0.028 | 3 0.051 | 14 0.007 | 9 0.006 | 1 0.097 | 1 0.021 | 1 0.058 | 1 0.014 | |
MP2=FULL | 17 0.145 | 17 0.110 | 17 0.028 | 17 0.195 | 19 0.034 | 17 0.036 | 17 0.052 | 17 0.040 | 17 0.040 | 19 0.007 | 2 0.030 | 15 0.049 | 17 0.059 | 19 0.014 | 2 0.021 | 17 0.068 | 17 0.018 | 2 0.025 | 3 0.051 | 10 0.008 | 9 0.005 | 1 0.097 | 1 0.020 | 1 0.055 | 1 0.008 | ||
MP3 | 17 0.026 | 17 0.028 | 2 0.007 | 11 0.022 | 11 0.041 | 11 0.006 | 3 0.029 | 14 0.016 | 9 0.016 | 1 0.054 | 1 0.022 | 1 0.046 | 1 0.000 | ||||||||||||||
MP3=FULL | 6 0.095 | 6 0.022 | 6 0.168 | 17 0.020 | 6 0.025 | 17 0.026 | 6 0.023 | 6 0.023 | 6 0.014 | 2 0.009 | 11 0.021 | 11 0.040 | 11 0.008 | 6 0.048 | 2 0.004 | 1 0.034 | 10 0.018 | 5 0.018 | 1 0.053 | 1 0.023 | 1 0.044 | 1 0.006 | |||||
MP4 | 17 0.122 | 17 0.044 | 17 0.048 | 2 0.042 | 13 0.056 | 13 0.065 | 11 0.023 | 13 0.079 | 9 0.031 | 3 0.059 | 14 0.011 | 9 0.012 | 1 0.104 | 1 0.029 | 1 0.069 | 1 0.024 | |||||||||||
MP4=FULL | 13 0.119 | 13 0.040 | 13 0.047 | 2 0.040 | 13 0.064 | 9 0.019 | 13 0.076 | 9 0.026 | 1 0.079 | 12 0.009 | 7 0.008 | 1 0.103 | 1 0.028 | 1 0.066 | 1 0.017 | ||||||||||||
B2PLYP | 11 0.153 | 11 0.109 | 11 0.026 | 11 0.182 | 15 0.034 | 11 0.036 | 11 0.050 | 11 0.043 | 11 0.043 | 13 0.010 | 2 0.029 | 11 0.049 | 11 0.057 | 15 0.019 | 11 0.064 | 17 0.026 | 1 0.062 | 10 0.011 | 5 0.005 | 1 0.085 | 1 0.023 | 1 0.057 | 1 0.020 | ||||
B2PLYP=FULL | 11 0.153 | 11 0.109 | 11 0.026 | 11 0.182 | 11 0.035 | 11 0.035 | 11 0.049 | 11 0.043 | 11 0.043 | 11 0.008 | 2 0.029 | 11 0.048 | 11 0.057 | 11 0.021 | 11 0.063 | 11 0.025 | 1 0.061 | 10 0.010 | 5 0.004 | 1 0.085 | 1 0.023 | 1 0.057 | 1 0.018 | ||||
B2PLYP=FULLultrafine | 6 0.160 | 6 0.117 | 6 0.033 | 6 0.191 | 22 0.038 | 6 0.040 | 6 0.057 | 6 0.051 | 6 0.051 | 6 0.011 | 2 0.029 | 6 0.057 | 22 0.062 | 22 0.023 | 6 0.073 | 22 0.027 | 1 0.061 | 5 0.014 | 2 0.018 | 1 0.085 | 1 0.023 | 2 0.020 | 1 0.057 | 1 0.018 | |||
Configuration interaction | CID | 17 0.079 | 17 0.012 | 17 0.145 | 17 0.012 | 17 0.009 | 2 0.021 | 2 0.040 | 2 0.018 | 1 0.022 | 12 0.032 | 7 0.033 | 1 0.040 | 1 0.035 | 1 0.034 | 1 0.012 | |||||||||||
CISD | 17 0.081 | 17 0.013 | 17 0.146 | 17 0.013 | 17 0.010 | 2 0.019 | 2 0.042 | 2 0.016 | 1 0.024 | 12 0.031 | 7 0.032 | 1 0.042 | 1 0.033 | 1 0.036 | 1 0.011 | ||||||||||||
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-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 17 0.106 | 17 0.026 | 17 0.180 | 19 0.032 | 17 0.032 | 17 0.044 | 17 0.030 | 15 0.030 | 15 0.006 | 2 0.007 | 15 0.035 | 17 0.052 | 17 0.006 | 15 0.057 | 11 0.008 | 3 0.039 | 14 0.010 | 9 0.009 | 1 0.068 | 1 0.008 | 1 0.056 | 1 0.008 | ||||
QCISD(T) | 17 0.039 | 6 0.045 | 2 0.022 | 15 0.046 | 15 0.061 | 15 0.014 | 15 0.068 | 11 0.020 | 1 0.064 | 12 0.005 | 7 0.006 | 1 0.084 | 1 0.010 | 1 0.063 | 1 0.017 | ||||||||||||
QCISD(T)=FULL | 6 0.038 | 6 0.054 | 2 0.019 | 6 0.063 | 6 0.013 | 2 0.010 | 2 0.086 | 2 0.024 | 2 0.012 | 1 0.062 | 5 0.003 | 1 0.083 | 1 0.008 | 1 0.060 | 1 0.010 | ||||||||||||
QCISD(TQ) | 1 0.043 | 1 0.077 | 1 0.019 | 1 0.084 | 1 0.019 | 1 0.100 | |||||||||||||||||||||
QCISD(TQ)=FULL | 1 0.039 | 1 0.073 | 1 0.082 | 1 0.096 | |||||||||||||||||||||||
Coupled Cluster | CCD | 17 0.095 | 17 0.021 | 17 0.168 | 21 0.026 | 17 0.027 | 17 0.037 | 17 0.023 | 15 0.024 | 15 0.009 | 2 0.002 | 15 0.028 | 17 0.046 | 15 0.005 | 15 0.051 | 11 0.005 | 3 0.031 | 14 0.015 | 9 0.014 | 1 0.059 | 1 0.017 | 1 0.048 | 1 0.002 | ||||
CCSD | 19 0.030 | 1 0.030 | 1 0.042 | 1 0.030 | 1 0.030 | 8 0.005 | 2 0.003 | 13 0.030 | 15 0.050 | 17 0.005 | 2 0.006 | 13 0.052 | 6 0.007 | 2 0.004 | 1 0.044 | 12 0.011 | 7 0.011 | 1 0.063 | 1 0.012 | 1 0.053 | 1 0.006 | ||||||
CCSD=FULL | 15 0.026 | 8 0.008 | 2 0.001 | 13 0.029 | 13 0.046 | 15 0.005 | 2 0.009 | 13 0.049 | 11 0.005 | 2 0.008 | 1 0.042 | 12 0.014 | 7 0.014 | 1 0.061 | 1 0.014 | 1 0.050 | 1 0.001 | ||||||||||
CCSD(T) | 17 0.038 | 6 0.041 | 2 0.069 | 6 0.044 | 2 0.056 | 2 0.010 | 2 0.019 | 15 0.044 | 17 0.059 | 17 0.012 | 2 0.011 | 13 0.068 | 11 0.018 | 2 0.014 | 1 0.061 | 12 0.005 | 7 0.005 | 1 0.081 | 1 0.007 | 1 0.061 | 1 0.015 | ||||||
CCSD(T)=FULL | 15 0.036 | 2 0.017 | 15 0.043 | 10 0.065 | 15 0.010 | 2 0.008 | 15 0.063 | 4 0.018 | 2 0.010 | 3 0.048 | 14 0.006 | 7 0.006 | 1 0.080 | 1 0.005 | 1 0.058 | 1 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(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | 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 | 17 0.142 | 17 0.007 | 17 0.137 | 17 0.007 | 17 0.116 | 17 0.108 | 17 0.036 | ||
density functional | LSDA | 1 0.010 | ||||||||
BLYP | 2 0.062 | |||||||||
B1B95 | 2 0.004 | |||||||||
B3LYP | 17 0.222 | 17 0.058 | 17 0.217 | 17 0.059 | 17 0.199 | 17 0.193 | 17 0.011 | |||
B3LYPultrafine | 2 0.020 | |||||||||
B3PW91 | 2 0.008 | |||||||||
mPW1PW91 | 2 0.001 | |||||||||
M06-2X | 2 0.007 | |||||||||
PBEPBE | 17 0.022 | |||||||||
PBEPBEultrafine | 2 0.040 | |||||||||
PBE1PBE | 2 0.002 | |||||||||
HSEh1PBE | 2 0.002 | |||||||||
TPSSh | 2 0.017 | |||||||||
wB97X-D | 6 0.207 | 6 0.043 | 6 0.202 | 6 0.044 | 6 0.184 | 6 0.176 | 2 0.003 | |||
B97D3 | 2 0.038 | |||||||||
Moller Plesset perturbation | MP2 | 17 0.265 | 17 0.063 | 17 0.254 | 17 0.063 | 17 0.235 | 17 0.230 | 17 0.008 | ||
MP2=FULL | 2 0.017 | |||||||||
MP3 | 2 0.016 | |||||||||
MP3=FULL | 2 0.018 | |||||||||
MP4 | 1 0.033 | |||||||||
MP4=FULL | 2 0.023 | |||||||||
B2PLYP | 2 0.020 | |||||||||
B2PLYP=FULL | 2 0.020 | |||||||||
B2PLYP=FULLultrafine | 2 0.020 | |||||||||
Configuration interaction | CID | 2 0.028 | ||||||||
CISD | 2 0.027 | |||||||||
Quadratic configuration interaction | QCISD | 2 0.004 | ||||||||
QCISD(T) | 2 0.009 | |||||||||
QCISD(T)=FULL | 2 0.008 | |||||||||
QCISD(TQ) | 1 0.005 | |||||||||
Coupled Cluster | CCD | 2 0.012 | ||||||||
CCSD | 2 0.008 | |||||||||
CCSD=FULL | 2 0.010 | |||||||||
CCSD(T) | 2 0.007 | |||||||||
CCSD(T)=FULL | 2 0.005 |