Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
TeO2 | Tellurium Dioxide |
TeO | Tellurium monoxide |
semi-empirical | PM3 | 2 0.100 |
---|---|---|
PM6 | 2 0.025 |
STO-3G | 3-21G | 3-21G* | ||
---|---|---|---|---|
hartree fock | HF | 2 0.058 | 2 0.048 | 2 0.028 |
ROHF | 1 0.058 | 1 0.004 | ||
density functional | BLYP | 2 0.123 | 2 0.100 | 2 0.072 |
B1B95 | 2 0.085 | 2 0.035 | 2 0.035 | |
B3LYP | 2 0.093 | 2 0.070 | 2 0.047 | |
B3LYPultrafine | 2 0.070 | |||
B3PW91 | 2 0.093 | 2 0.063 | 2 0.041 | |
mPW1PW91 | 2 0.086 | 2 0.057 | 2 0.036 | |
M06-2X | 2 0.070 | 2 0.045 | 2 0.028 | |
PBEPBE | 2 0.119 | 2 0.088 | 2 0.061 | |
PBEPBEultrafine | 2 0.088 | |||
PBE1PBE | 2 0.086 | 2 0.036 | 2 0.036 | |
HSEh1PBE | 2 0.087 | 2 0.059 | 2 0.038 | |
TPSSh | 2 0.102 | 2 0.071 | 2 0.047 | |
wB97X-D | 2 0.078 | 2 0.051 | 2 0.033 | |
B97D3 | 2 0.120 | 2 0.087 | 2 0.059 | |
STO-3G | 3-21G | 3-21G* | ||
Moller Plesset perturbation | MP2 | 2 0.062 | 2 0.041 | 2 0.046 |
MP2=FULL | 2 0.062 | 2 0.040 | 2 0.046 | |
ROMP2 | 1 0.030 | 1 0.095 | 1 0.095 | |
B2PLYP | 2 0.116 | 2 0.088 | 2 0.063 | |
B2PLYP=FULL | 2 0.116 | 2 0.088 | 2 0.063 | |
B2PLYP=FULLultrafine | 2 0.116 | 2 0.088 | 2 0.063 | |
Configuration interaction | CID | 2 0.023 | 2 0.031 | |
CISD | 2 0.052 | 2 0.038 | ||
STO-3G | 3-21G | 3-21G* | ||
Quadratic configuration interaction | QCISD | 2 0.303 | 2 0.063 | |
Coupled Cluster | CCD | 2 0.026 | 2 0.036 | |
STO-3G | 3-21G | 3-21G* |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2 0.028 | 2 0.028 | 2 0.029 | 2 0.026 | 2 0.070 | 2 0.078 | |||
ROHF | 1 0.056 | 1 0.064 | ||||||||
density functional | LSDA | 2 0.020 | ||||||||
BLYP | 2 0.033 | 2 0.025 | ||||||||
B1B95 | 2 0.031 | 2 0.039 | ||||||||
B3LYP | 2 0.072 | 2 0.072 | 2 0.050 | 2 0.052 | 2 0.021 | 2 0.025 | ||||
B3LYPultrafine | 2 0.021 | 2 0.025 | ||||||||
B3PW91 | 2 0.024 | 2 0.031 | ||||||||
mPW1PW91 | 2 0.029 | 2 0.037 | ||||||||
M06-2X | 2 0.038 | 2 0.046 | ||||||||
PBEPBE | 2 0.021 | 2 0.017 | ||||||||
PBEPBEultrafine | 2 0.021 | 2 0.017 | ||||||||
PBE1PBE | 2 0.029 | 2 0.037 | ||||||||
HSEh1PBE | 2 0.027 | 2 0.035 | ||||||||
TPSSh | 2 0.020 | 2 0.024 | ||||||||
wB97X-D | 2 0.056 | 2 0.057 | 2 0.038 | 2 0.039 | 2 0.033 | 2 0.040 | ||||
B97D3 | 2 0.023 | 2 0.020 | ||||||||
Moller Plesset perturbation | MP2 | 2 0.051 | 2 0.052 | 2 0.034 | 2 0.041 | 2 0.011 | 2 0.016 | |||
MP2=FULL | 2 0.012 | 2 0.019 | ||||||||
ROMP2 | 1 0.002 | |||||||||
MP3 | 2 0.046 | |||||||||
MP3=FULL | 2 0.047 | |||||||||
MP4 | 2 0.024 | |||||||||
MP4=FULL | 2 0.021 | |||||||||
B2PLYP | 2 0.018 | 2 0.017 | ||||||||
B2PLYP=FULL | 2 0.018 | 2 0.017 | ||||||||
B2PLYP=FULLultrafine | 2 0.018 | 2 0.017 | ||||||||
Configuration interaction | CID | 2 0.052 | 2 0.064 | |||||||
CISD | 2 0.050 | 2 0.063 | ||||||||
Quadratic configuration interaction | QCISD | 2 0.026 | 2 0.034 | |||||||
QCISD(T) | 2 0.015 | 2 0.020 | ||||||||
QCISD(T)=FULL | 2 0.016 | 2 0.022 | ||||||||
Coupled Cluster | CCD | 2 0.038 | 2 0.047 | |||||||
CCSD | 2 0.032 | 2 0.040 | ||||||||
CCSD=FULL | 2 0.033 | 2 0.042 | ||||||||
CCSD(T) | 2 0.018 | 2 0.023 | ||||||||
CCSD(T)=FULL | 2 0.019 | 2 0.026 |