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Comparison of experiment and theory for rNaI

18 10 23 14 56
Species with coordinate rNaI
Species Name
NaI Sodium Iodide
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 1 0.034
PM6 1 0.074

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-311G*
hartree fock HF 1 0.150 1 0.117 1 0.025 1 0.064
density functional LSDA       1 0.023
BLYP 1 0.157 1 0.092 1 0.014 1 0.045
B1B95 1 0.167 1 0.013 1 0.013 1 0.022
B3LYP 1 0.164 1 0.080 1 0.024 1 0.031
B3LYPultrafine   1 0.080   1 0.031
B3PW91 1 0.162 1 0.101 1 0.004 1 0.032
mPW1PW91 1 0.165 1 0.093 1 0.012 1 0.026
M06-2X 1 0.173 1 0.075 1 0.027 1 0.004
PBEPBE 1 0.165 1 0.091 1 0.017 1 0.031
PBEPBEultrafine   1 0.091   1 0.031
PBE1PBE 1 0.169 1 0.020 1 0.020 1 0.021
HSEh1PBE 1 0.169 1 0.088 1 0.017 1 0.026
TPSSh 1 0.160 1 0.100 1 0.005 1 0.035
wB97X-D 1 0.158 1 0.145 1 0.036 1 0.056
B97D3 1 0.139 1 0.121 1 0.026 1 0.067
STO-3G 3-21G 3-21G* 6-311G*
Moller Plesset perturbation MP2 1 0.156 1 0.125 1 0.028 1 0.048
MP2=FULL 1 0.161 1 0.126 1 0.024 1 0.041
MP3       1 0.046
MP3=FULL   1 0.127 1 0.023 1 0.041
MP4   1 0.128   1 0.046
MP4=FULL   1 0.129   1 0.039
B2PLYP 1 0.164 1 0.089 1 0.012 1 0.032
B2PLYP=FULL 1 0.166 1 0.089 1 0.014 1 0.029
B2PLYP=FULLultrafine 1 0.166 1 0.089 1 0.014 1 0.029
Configuration interaction CID   1 0.127 1 0.027 1 0.047
CISD   1 0.128 1 0.027 1 0.048
STO-3G 3-21G 3-21G* 6-311G*
Quadratic configuration interaction QCISD   1 0.129 1 0.028 1 0.048
QCISD(T)       1 0.046
QCISD(T)=FULL       1 0.040
Coupled Cluster CCD   1 0.127 1 0.027 1 0.047
CCSD       1 0.047
CCSD=FULL       1 0.042
CCSD(T)       1 0.046
CCSD(T)=FULL       1 0.040
STO-3G 3-21G 3-21G* 6-311G*

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 1 0.137   1 0.107   1 0.120 1 0.105 1 0.050   1 0.044
density functional LSDA             1 0.030    
BLYP             1 0.034   1 0.026
B1B95             1 0.013   1 0.006
B3LYP 1 0.132   1 0.106   1 0.118 1 0.072 1 0.019   1 0.010
B3LYPultrafine             1 0.019   1 0.010
B3PW91             1 0.022   1 0.014
mPW1PW91             1 0.017   1 0.008
M06-2X             1 0.003   1 0.010
PBEPBE             1 0.022   1 0.013
PBEPBEultrafine             1 0.022   1 0.013
PBE1PBE             1 0.012   1 0.003
HSEh1PBE             1 0.016   1 0.008
TPSSh             1 0.025   1 0.017
wB97X-D 1 0.133   1 0.108   1 0.120 1 0.101 1 0.047   1 0.041
B97D3             1 0.058   1 0.053
Moller Plesset perturbation MP2 1 0.150   1 0.115   1 0.122 1 0.107 1 0.041   1 0.036
MP2=FULL             1 0.033   1 0.004
MP3             1 0.042   1 0.039
MP3=FULL             1 0.034   1 0.012
MP4             1 0.043   1 0.040
MP4=FULL             1 0.035   1 0.009
B2PLYP             1 0.022   1 0.015
B2PLYP=FULL             1 0.019   1 0.005
B2PLYP=FULLultrafine             1 0.019   1 0.005
Configuration interaction CID             1 0.040   1 0.034
CISD             1 0.041   1 0.034
Quadratic configuration interaction QCISD             1 0.042   1 0.039
QCISD(T)             1 0.043   1 0.041
QCISD(T)=FULL             1 0.035   1 0.011
Coupled Cluster CCD             1 0.042   1 0.038
CCSD             1 0.042   1 0.039
CCSD=FULL             1 0.034   1 0.011
CCSD(T)             1 0.043   1 0.041
CCSD(T)=FULL             1 0.035   1 0.011
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.