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Comparison of experiment and theory for rOTe

18 10 23 14 56
Species with coordinate rOTe
Species Name
TeO2 Tellurium Dioxide
TeO Tellurium monoxide
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical PM3 2 0.100
PM6 2 0.025

rms differences (calculated - experiment) in Å
Methods with standard basis sets
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*

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
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
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.