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Comparison of experiment and theory for rArAr

Species with coordinate rArAr
Species Name
Ar2 Argon dimer
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 PM6 1 0.991
composite G2 1 0.051
G3 1 0.051
G3B3 1 0.039
G4 1 0.036
CBS-Q 1 0.051

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.664 1 0.394 1 0.441 1 0.793 1 0.769 1 0.769 1 1.222 1 1.162 1 1.162 1 0.646 1 1.005 1 0.684 1 1.006 1 1.642 1 1.111 1 1.536 1 1.642
density functional LSDA 1 0.266 1 0.505 1 0.505 1 0.333 1 0.356 1 0.356 1 0.309 1 0.335 1 0.335 1 0.395 1 0.351 1 0.382 1 0.365   1 0.367 1 0.367  
SVWN   1 0.556     1 0.356 1 0.356 1 0.309 1 0.335 1 0.335 1 0.395   1 0.382 1 0.365   1 0.367 1 0.367  
BLYP 1 0.131 1 0.071 1 0.110 1 0.545 1 0.543 1 0.543 1 3.089 1 2.019 1 2.019 1 0.465 1 1.153 1 0.550 1 1.146   1 2.556 1 2.560  
B1B95 1 0.524 1 0.259 1 0.259 1 0.274 1 0.274 1 0.274 1 0.280 1 0.280 1 0.280 1 0.271 1 0.280 1 0.269 1 0.280   1 0.276 1 0.281  
B3LYP 1 0.110 1 0.022 1 0.041 1 0.463 1 0.456 1 0.456 1 1.189 1 1.085 1 1.085 1 0.189 1 0.608 1 0.432 1 0.584 1 1.677 1 0.581 1 1.164 1 2.333
B3LYPultrafine   1 0.001     1 0.581 1 0.581 1 1.941 1 2.007     1 2.429 1 1.602 1 1.982   1 1.057 1 1.041  
B3PW91 1 0.519 1 2.170 1 2.190 1 2.611 1 1.332 1 1.332 1 2.165 1 2.213 1 2.213 1 1.158 1 2.297 1 2.362 1 2.234   1 2.538 1 2.938  
mPW1PW91 1 0.011 1 0.024 1 0.175 1 0.330 1 0.320 1 0.320 1 0.677 1 0.688 1 0.688 1 0.289 1 0.606 1 0.280 1 0.604   1 0.533 1 0.708  
M06-2X 1 0.092 1 0.430 1 0.152 1 0.249 1 0.241 1 0.241 1 0.360 1 0.338 1 0.338 1 0.223 1 0.333 1 0.183 1 0.336   1 0.342 1 0.354  
PBEPBE 1 0.004 1 0.174 1 0.121 1 0.120 1 0.105 1 0.105 1 0.240 1 0.239 1 0.239 1 0.048 1 0.209 1 0.054 1 0.202   1 0.173 1 0.243  
PBEPBEultrafine   1 0.147     1 0.120 1 0.120 1 0.323 1 0.220     1 0.207 1 0.115 1 0.189   1 0.239 1 0.242  
PBE1PBE 1 0.024 1 0.114 1 0.114 1 0.182 1 0.171 1 0.171 1 0.256 1 0.264 1 0.264 1 0.127 1 0.242 1 0.117 1 0.240   1 0.205 1 0.263  
HSEh1PBE 1 0.024 1 0.173 1 0.101 1 0.169 1 0.159 1 0.159 1 0.246 1 0.251 1 0.251 1 0.118 1 0.229 1 0.115 1 0.227   1 0.191 1 0.253  
TPSSh   1 0.021 1 0.149 1 0.258 1 0.253 1 0.253 1 0.312 1 0.321     1 0.299 1 0.234 1 0.297   1 0.278 1 0.322  
wB97X-D 1 0.151 1 0.017 1 0.039 1 0.298 1 0.292 1 0.292 1 0.356 1 0.360 1 0.360 1 0.245 1 0.353 1 0.236 1 0.354 1 0.360 1 0.309 1 0.361 1 0.363
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   1 0.336 1 0.186 1 0.687 1 0.420 1 0.420 1 0.302 1 0.594 1 0.594 1 0.096 1 0.474 1 0.356 1 0.221 1 0.112 1 0.173 1 0.008 1 0.004
MP2=FULL   1 0.322 1 0.166 1 0.653 1 0.388 1 0.388 1 0.294 1 0.579 1 0.579 1 0.045 1 0.414 1 0.335 1 0.157 1 0.079 1 0.152 1 0.076 1 0.049
MP3         1 0.453   1 0.310       1 0.551 1 0.409 1 0.345        
MP3=FULL   1 0.329 1 0.195 1 0.656 1 0.420 1 0.420 1 0.304 1 0.634 1 0.634 1 0.139 1 0.493 1 0.392 1 0.273   1 0.258 1 0.008  
MP4   1 0.336     1 0.439       1 0.633   1 0.535 1 0.390 1 0.304   1 0.230 1 0.046  
MP4=FULL   1 0.323     1 0.405       1 0.617     1 0.374 1 0.231   1 0.210 1 0.041  
B2PLYP   1 0.011 1 0.024 1 0.466 1 0.392 1 0.392 1 0.489 1 0.582 1 0.582 1 0.120 1 0.518 1 0.183 1 0.445   1 0.391 1 0.392  
B2PLYP=FULL   1 0.009 1 0.024 1 0.461 1 0.381 1 0.381 1 0.483 1 0.578 1 0.578 1 0.106 1 0.508 1 0.178 1 0.419   1 0.374 1 0.190  
B2PLYP=FULLultrafine   1 0.024 1 0.046 1 0.465 1 0.362 1 0.362 1 0.675 1 1.903 1 1.993 1 0.128 1 0.793 1 0.327 1 0.383   1 0.397 1 0.232  
Configuration interaction CID   1 0.347 1 0.241 1 0.687 1 0.484     1 0.715                  
CISD   1 0.340 1 0.239 1 0.687 1 0.479     1 0.711                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.340 1 0.221 1 0.668 1 0.457 1 0.457 1 0.326 1 0.678 1 0.678 1 0.198 1 0.559 1 0.408 1 0.372   1 0.272 1 0.122  
QCISD(T)         1 0.437     1 0.628     1 0.532 1 0.389 1 0.310   1 0.230 1 0.052  
QCISD(T)=FULL         1 0.403   1 0.301         1 0.373 1 0.239 1 0.153 1 0.211 1 0.034 1 0.004
QCISD(TQ)         1 0.436   1 0.305         1 0.388 1 0.314   1 0.233 1 0.059  
QCISD(TQ)=FULL         1 0.402   1 0.298         1 0.373 1 0.242   1 0.214 1 0.029  
Coupled Cluster CCD   1 0.355 1 0.224 1 0.687 1 0.464 1 0.464 1 0.327 1 0.678 1 0.678 1 0.202 1 0.564 1 0.411 1 0.371   1 0.293 1 0.128  
CCSD         1 0.458         1 0.199 1 0.560 1 0.409 1 0.371 1 0.266 1 0.280 1 0.123 1 0.126
CCSD=FULL         1 0.424         1 0.150 1 0.500 1 0.399 1 0.293 1 0.227 1 0.260 1 0.024 1 0.067
CCSD(T)         1 0.437 1 0.437   1 0.628     1 0.533 1 0.389 1 0.310 1 0.195 1 0.232 1 0.053 1 0.044
CCSD(T)=FULL         1 0.403           1 0.470 1 0.374 1 0.238 1 0.153 1 0.212 1 0.034 1 0.003
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 1.325   1 1.172   1 0.635 1 0.793
density functional B3LYP 1 1.037   1 0.681   1 0.164 1 0.463
wB97X-D 1 0.396   1 0.391   1 0.226 1 0.298
Moller Plesset perturbation MP2 1 1.180   1 1.005   1 0.587 1 0.687
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.