IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for rSF
Species with coordinate rSFSpecies | Name |
---|---|
SF6 | Sulfur Hexafluoride |
SF4 | Sulfur tetrafluoride |
SF2 | sulfur difluoride |
SF | Monosulfur monofluoride |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
semi-empirical | AM1 | 13 0.085 |
---|---|---|
PM3 | 37 0.032 | |
PM6 | 19 0.053 | |
composite | G2 | 25 0.007 |
G3 | 26 0.007 | |
G3B3 | 24 0.038 | |
G3MP2 | 13 0.007 | |
G4 | 13 0.009 | |
CBS-Q | 20 0.005 |
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 | aug-cc-p(Q+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 24 0.086 | 26 0.056 | 26 0.014 | 26 0.110 | 39 0.008 | 26 0.007 | 26 0.004 | 26 0.011 | 26 0.011 | 26 0.029 | 26 0.032 | 13 0.010 | 26 0.011 | 26 0.025 | 16 0.030 | 26 0.009 | 24 0.024 | 14 0.030 | 26 0.032 | 3 0.031 | 7 0.032 | 3 0.030 | 13 0.008 | 26 0.024 | |
ROHF | 1 0.064 | 1 0.005 | 1 0.105 | 1 0.003 | 1 0.003 | 1 0.003 | 1 0.003 | 1 0.003 | 1 0.027 | 1 0.004 | 1 0.018 | 1 0.024 | 1 0.030 | 1 0.016 | 1 0.024 | 1 0.030 | 1 0.032 | 1 0.031 | 5 0.033 | 1 0.031 | 1 0.015 | 1 0.024 | ||||
density functional | LSDA | 14 0.146 | 26 0.103 | 26 0.022 | 14 0.154 | 14 0.026 | 26 0.026 | 26 0.036 | 14 0.033 | 26 0.034 | 26 0.008 | 1 0.026 | 26 0.045 | 26 0.018 | 26 0.049 | 1 0.007 | 7 0.009 | 3 0.005 | 7 0.010 | 3 0.006 | ||||||
BLYP | 24 0.193 | 26 0.147 | 26 0.059 | 26 0.201 | 39 0.062 | 26 0.067 | 26 0.082 | 26 0.079 | 26 0.079 | 26 0.044 | 13 0.051 | 13 0.085 | 26 0.086 | 26 0.060 | 20 0.092 | 13 0.063 | 7 0.049 | 3 0.046 | 7 0.050 | 3 0.047 | 13 0.092 | 13 0.062 | ||||
B1B95 | 24 0.146 | 13 0.088 | 24 0.020 | 24 0.153 | 26 0.022 | 24 0.024 | 24 0.031 | 24 0.028 | 24 0.028 | 24 0.005 | 13 0.003 | 13 0.027 | 24 0.041 | 24 0.009 | 24 0.040 | 18 0.009 | 8 0.004 | 3 0.003 | 7 0.004 | 3 0.003 | 2 0.043 | 13 0.010 | ||||
B3LYP | 24 0.158 | 26 0.111 | 26 0.033 | 26 0.167 | 26 0.038 | 26 0.038 | 26 0.048 | 26 0.045 | 19 0.046 | 26 0.016 | 20 0.018 | 13 0.049 | 26 0.056 | 26 0.028 | 14 0.022 | 26 0.060 | 26 0.028 | 14 0.022 | 26 0.017 | 3 0.017 | 7 0.018 | 3 0.017 | 13 0.059 | 13 0.030 | ||
B3LYPultrafine | 13 0.111 | 22 0.038 | 13 0.039 | 15 0.049 | 13 0.045 | 13 0.016 | 13 0.019 | 13 0.048 | 13 0.056 | 19 0.028 | 13 0.060 | 17 0.023 | 7 0.018 | 3 0.017 | 7 0.018 | 3 0.017 | 13 0.059 | 13 0.030 | ||||||||
B3PW91 | 17 0.151 | 26 0.105 | 26 0.028 | 26 0.160 | 26 0.032 | 26 0.032 | 26 0.039 | 26 0.036 | 19 0.037 | 26 0.011 | 13 0.011 | 13 0.039 | 26 0.049 | 26 0.020 | 20 0.050 | 15 0.020 | 7 0.010 | 3 0.008 | 7 0.011 | 3 0.009 | 13 0.050 | 13 0.021 | ||||
mPW1PW91 | 17 0.144 | 26 0.098 | 25 0.022 | 24 0.153 | 26 0.026 | 26 0.026 | 26 0.033 | 26 0.029 | 26 0.029 | 26 0.006 | 13 0.005 | 13 0.032 | 26 0.043 | 26 0.013 | 20 0.044 | 13 0.015 | 7 0.005 | 3 0.004 | 7 0.006 | 3 0.004 | 13 0.044 | 13 0.015 | ||||
M06-2X | 13 0.117 | 13 0.082 | 25 0.018 | 13 0.134 | 13 0.019 | 13 0.018 | 13 0.024 | 13 0.021 | 13 0.021 | 15 0.005 | 13 0.002 | 13 0.023 | 13 0.034 | 15 0.007 | 13 0.035 | 15 0.008 | 7 0.004 | 3 0.003 | 7 0.004 | 3 0.003 | 13 0.034 | 13 0.009 | ||||
PBEPBE | 17 0.179 | 26 0.133 | 19 0.049 | 19 0.187 | 26 0.054 | 26 0.054 | 26 0.066 | 26 0.063 | 26 0.063 | 26 0.033 | 24 0.037 | 13 0.068 | 26 0.073 | 26 0.045 | 13 0.078 | 22 0.046 | 7 0.035 | 3 0.031 | 7 0.035 | 3 0.032 | 13 0.077 | 13 0.048 | ||||
PBEPBEultrafine | 13 0.133 | 32 0.054 | 13 0.054 | 13 0.066 | 13 0.063 | 13 0.033 | 13 0.037 | 13 0.068 | 13 0.073 | 13 0.045 | 13 0.078 | 13 0.048 | 7 0.035 | 3 0.031 | 7 0.035 | 3 0.032 | 13 0.077 | 13 0.048 | ||||||||
PBE1PBE | 13 0.141 | 13 0.022 | 13 0.022 | 13 0.152 | 13 0.025 | 13 0.026 | 13 0.033 | 13 0.029 | 13 0.029 | 13 0.006 | 13 0.005 | 13 0.032 | 13 0.043 | 13 0.013 | 13 0.045 | 13 0.015 | 7 0.005 | 3 0.004 | 7 0.005 | 3 0.004 | 13 0.043 | 13 0.015 | ||||
HSEh1PBE | 13 0.142 | 25 0.099 | 13 0.023 | 13 0.154 | 26 0.027 | 13 0.027 | 13 0.034 | 13 0.031 | 13 0.031 | 13 0.007 | 13 0.007 | 13 0.034 | 13 0.044 | 25 0.015 | 13 0.046 | 13 0.016 | 7 0.006 | 3 0.005 | 7 0.007 | 3 0.005 | 13 0.045 | 13 0.016 | ||||
TPSSh | 13 0.161 | 13 0.114 | 13 0.034 | 13 0.169 | 17 0.034 | 13 0.039 | 17 0.041 | 13 0.044 | 13 0.044 | 26 0.017 | 13 0.018 | 13 0.047 | 13 0.057 | 17 0.025 | 13 0.022 | 13 0.059 | 13 0.028 | 13 0.022 | 7 0.017 | 3 0.016 | 7 0.018 | 3 0.017 | 13 0.058 | 13 0.028 | ||
wB97X-D | 13 0.143 | 13 0.098 | 26 0.022 | 13 0.151 | 26 0.025 | 13 0.026 | 26 0.030 | 13 0.029 | 26 0.027 | 13 0.005 | 13 0.005 | 26 0.029 | 26 0.036 | 26 0.014 | 7 0.008 | 13 0.045 | 26 0.015 | 13 0.008 | 6 0.004 | 2 0.003 | 6 0.005 | 2 0.004 | 13 0.044 | 13 0.014 | ||
B97D3 | 13 0.181 | 26 0.134 | 13 0.048 | 13 0.190 | 26 0.053 | 13 0.053 | 26 0.064 | 13 0.060 | 26 0.060 | 13 0.031 | 26 0.033 | 26 0.065 | 13 0.072 | 26 0.042 | 13 0.037 | 13 0.076 | 26 0.044 | 13 0.037 | 6 0.033 | 2 0.030 | 6 0.034 | 2 0.030 | 13 0.074 | 13 0.044 | ||
B97D3ultrafine | 4 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(T+d)Z | aug-cc-pV(T+d)Z | aug-cc-p(Q+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 17 0.129 | 26 0.098 | 26 0.028 | 26 0.170 | 44 0.031 | 26 0.035 | 38 0.046 | 38 0.027 | 26 0.028 | 28 0.007 | 13 0.007 | 14 0.034 | 26 0.051 | 39 0.014 | 14 0.006 | 26 0.057 | 22 0.014 | 8 0.007 | 26 0.004 | 3 0.008 | 7 0.005 | 3 0.009 | 13 0.055 | 13 0.015 | |
MP2=FULL | 17 0.128 | 26 0.097 | 25 0.025 | 25 0.171 | 32 0.030 | 26 0.033 | 26 0.043 | 26 0.031 | 17 0.028 | 19 0.005 | 13 0.006 | 13 0.033 | 26 0.048 | 32 0.009 | 14 0.004 | 16 0.055 | 16 0.011 | 13 0.004 | 26 0.003 | 7 0.004 | 2 0.001 | 7 0.004 | 7 0.007 | 13 0.052 | 13 0.009 | |
ROMP2 | 1 0.053 | 1 0.032 | 1 0.032 | 1 0.151 | 1 0.029 | 1 0.029 | 1 0.044 | 1 0.028 | 1 0.028 | 1 0.004 | 1 0.008 | 1 0.034 | 1 0.048 | 1 0.007 | 1 0.057 | 1 0.000 | 1 0.004 | 1 0.001 | 1 0.005 | 1 0.056 | 1 0.011 | |||||
MP3 | 26 0.026 | 19 0.024 | 12 0.008 | 13 0.020 | 13 0.041 | 13 0.003 | 7 0.011 | 3 0.005 | 7 0.010 | 3 0.004 | 12 0.041 | 12 0.002 | ||||||||||||||
MP3=FULL | 12 0.091 | 12 0.021 | 12 0.160 | 19 0.022 | 12 0.024 | 23 0.027 | 12 0.017 | 12 0.017 | 12 0.011 | 12 0.010 | 13 0.020 | 13 0.039 | 13 0.004 | 12 0.040 | 12 0.003 | 7 0.013 | 3 0.009 | 7 0.012 | 3 0.006 | 12 0.038 | 12 0.005 | |||||
MP4 | 8 0.176 | 25 0.105 | 20 0.039 | 2 0.040 | 17 0.037 | 8 0.014 | 8 0.013 | 13 0.042 | 13 0.056 | 16 0.018 | 9 0.062 | 9 0.022 | 7 0.011 | 3 0.018 | 7 0.011 | 3 0.018 | 2 0.072 | 8 0.021 | ||||||||
MP4=FULL | 13 0.105 | 13 0.036 | 13 0.035 | 8 0.011 | 13 0.055 | 13 0.015 | 9 0.059 | 9 0.017 | 7 0.009 | 3 0.013 | 7 0.010 | 3 0.016 | 8 0.056 | 8 0.015 | ||||||||||||
B2PLYP | 13 0.142 | 13 0.104 | 13 0.028 | 13 0.167 | 15 0.033 | 13 0.034 | 13 0.045 | 13 0.037 | 9 0.035 | 15 0.011 | 13 0.013 | 13 0.041 | 13 0.052 | 15 0.018 | 13 0.057 | 16 0.022 | 7 0.011 | 3 0.013 | 7 0.012 | 3 0.013 | 13 0.056 | 13 0.023 | ||||
B2PLYP=FULL | 13 0.142 | 13 0.102 | 13 0.028 | 13 0.167 | 13 0.033 | 13 0.034 | 13 0.043 | 13 0.037 | 13 0.037 | 13 0.009 | 13 0.013 | 13 0.041 | 13 0.052 | 13 0.019 | 13 0.057 | 13 0.022 | 7 0.011 | 3 0.012 | 7 0.011 | 3 0.013 | 13 0.055 | 13 0.021 | ||||
B2PLYP=FULLultrafine | 13 0.142 | 13 0.104 | 13 0.028 | 13 0.167 | 19 0.034 | 13 0.034 | 13 0.044 | 13 0.037 | 13 0.037 | 13 0.009 | 13 0.013 | 13 0.041 | 13 0.052 | 13 0.019 | 13 0.056 | 13 0.022 | 6 0.011 | 7 0.013 | 2 0.010 | 6 0.012 | 7 0.015 | 13 0.055 | 13 0.021 | |||
Configuration interaction | CID | 8 0.151 | 19 0.080 | 25 0.016 | 25 0.139 | 26 0.014 | 26 0.009 | 8 0.004 | 8 0.022 | 13 0.023 | 13 0.027 | 13 0.016 | 7 0.022 | 3 0.014 | 7 0.022 | 3 0.014 | 13 0.025 | 7 0.013 | ||||||||
CID=FULL | 1 0.027 | 1 0.003 | 1 0.001 | 1 0.002 | ||||||||||||||||||||||
CISD | 8 0.152 | 19 0.082 | 19 0.020 | 19 0.140 | 26 0.015 | 25 0.009 | 8 0.005 | 8 0.021 | 13 0.022 | 13 0.028 | 13 0.016 | 7 0.021 | 3 0.013 | 7 0.021 | 3 0.012 | 9 0.027 | 3 0.005 | |||||||||
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 | aug-cc-p(Q+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 8 0.171 | 26 0.099 | 25 0.027 | 25 0.168 | 28 0.033 | 25 0.031 | 20 0.041 | 26 0.029 | 24 0.025 | 19 0.006 | 13 0.005 | 13 0.029 | 26 0.047 | 22 0.006 | 13 0.051 | 15 0.008 | 7 0.005 | 3 0.004 | 7 0.005 | 3 0.004 | 13 0.049 | 7 0.010 | |||
QCISD(T) | 20 0.037 | 14 0.033 | 13 0.009 | 13 0.036 | 13 0.053 | 13 0.012 | 13 0.059 | 11 0.016 | 7 0.007 | 3 0.012 | 7 0.007 | 3 0.013 | 7 0.063 | 13 0.016 | ||||||||||||
QCISD(T)=FULL | 7 0.035 | 13 0.043 | 13 0.007 | 13 0.052 | 9 0.010 | 13 0.004 | 13 0.056 | 13 0.012 | 7 0.006 | 6 0.006 | 2 0.008 | 6 0.006 | 2 0.011 | 13 0.054 | 13 0.010 | |||||||||||
QCISD(TQ) | 1 0.037 | 1 0.048 | 1 0.059 | 1 0.011 | 1 0.004 | 1 0.062 | 1 0.015 | 1 0.005 | ||||||||||||||||||
QCISD(TQ)=FULL | 1 0.035 | 1 0.046 | 1 0.058 | 1 0.002 | 1 0.059 | 1 0.010 | ||||||||||||||||||||
Coupled Cluster | CCD | 8 0.168 | 25 0.092 | 25 0.023 | 25 0.160 | 32 0.028 | 25 0.027 | 19 0.035 | 26 0.024 | 17 0.020 | 17 0.007 | 13 0.006 | 13 0.023 | 26 0.042 | 19 0.003 | 13 0.045 | 13 0.004 | 8 0.009 | 3 0.002 | 7 0.009 | 3 0.002 | 9 0.042 | 7 0.004 | |||
CCSD | 22 0.030 | 13 0.030 | 13 0.038 | 14 0.024 | 13 0.023 | 15 0.006 | 13 0.005 | 13 0.026 | 13 0.045 | 15 0.004 | 13 0.005 | 13 0.048 | 15 0.006 | 3 0.002 | 13 0.006 | 3 0.002 | 7 0.006 | 3 0.002 | 13 0.046 | 7 0.007 | ||||||
CCSD=FULL | 15 0.027 | 15 0.007 | 13 0.006 | 13 0.025 | 13 0.044 | 15 0.003 | 9 0.006 | 13 0.046 | 15 0.003 | 3 0.005 | 13 0.008 | 3 0.004 | 2 0.008 | 7 0.008 | 3 0.002 | 9 0.043 | 3 0.003 | |||||||||
CCSD(T) | 26 0.035 | 14 0.035 | 13 0.045 | 14 0.032 | 13 0.031 | 13 0.009 | 14 0.008 | 13 0.035 | 16 0.054 | 16 0.012 | 3 0.007 | 16 0.059 | 16 0.016 | 3 0.009 | 14 0.005 | 3 0.011 | 7 0.006 | 3 0.011 | 3 0.064 | 3 0.018 | ||||||
CCSD(T)=FULL | 14 0.033 | 9 0.007 | 13 0.034 | 14 0.051 | 14 0.009 | 9 0.003 | 14 0.055 | 14 0.011 | 9 0.003 | 14 0.004 | 3 0.006 | 7 0.005 | 3 0.009 | 9 0.051 | 9 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 | aug-cc-p(Q+d)Z | 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 | 26 0.138 | 26 0.002 | 26 0.134 | 26 0.003 | 26 0.117 | 26 0.110 | 26 0.028 | ||
ROHF | 1 0.032 | |||||||||
density functional | BLYP | 13 0.050 | ||||||||
B1B95 | 26 0.185 | 13 0.040 | 13 0.003 | |||||||
B3LYP | 26 0.200 | 26 0.053 | 26 0.197 | 26 0.053 | 24 0.183 | 25 0.176 | 26 0.018 | |||
B3LYPultrafine | 13 0.019 | |||||||||
B3PW91 | 13 0.011 | |||||||||
mPW1PW91 | 13 0.005 | |||||||||
M06-2X | 13 0.003 | |||||||||
PBEPBE | 26 0.033 | |||||||||
PBEPBEultrafine | 13 0.036 | |||||||||
PBE1PBE | 13 0.005 | |||||||||
HSEh1PBE | 13 0.006 | |||||||||
TPSSh | 13 0.018 | |||||||||
wB97X-D | 13 0.184 | 13 0.038 | 13 0.181 | 13 0.038 | 13 0.164 | 13 0.156 | 13 0.005 | |||
B97D3 | 13 0.033 | |||||||||
Moller Plesset perturbation | MP2 | 26 0.217 | 26 0.051 | 26 0.210 | 26 0.050 | 26 0.192 | 26 0.187 | 26 0.007 | ||
MP2=FULL | 13 0.003 | |||||||||
ROMP2 | 1 0.000 | |||||||||
MP3 | 12 0.009 | |||||||||
MP3=FULL | 12 0.011 | |||||||||
MP4 | 12 0.010 | |||||||||
MP4=FULL | 12 0.009 | |||||||||
B2PLYP | 13 0.012 | |||||||||
B2PLYP=FULL | 13 0.011 | |||||||||
B2PLYP=FULLultrafine | 13 0.011 | |||||||||
Configuration interaction | CID | 13 0.023 | ||||||||
CISD | 13 0.023 | |||||||||
Quadratic configuration interaction | QCISD | 13 0.004 | ||||||||
QCISD(T) | 13 0.005 | |||||||||
QCISD(T)=FULL | 13 0.004 | |||||||||
Coupled Cluster | CCD | 13 0.008 | ||||||||
CCSD | 13 0.005 | |||||||||
CCSD=FULL | 13 0.007 | |||||||||
CCSD(T) | 13 0.004 | |||||||||
CCSD(T)=FULL | 13 0.003 |