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Comparison of experiment and theory for rCOO

Species with coordinate rCOO
Species Name
C2H4O4 Formic acid 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

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 2 107.141 2 107.188 2 107.188 2 107.183 2 107.200 2 107.202 2 107.201 2 107.202 2 107.202 2 107.204 2 107.202 2 107.202 2 107.204 2 107.205 2 107.198 2 107.204 2 107.205
density functional LSDA 2 107.156 2 107.221 2 107.172 2 107.170 2 107.189 2 107.189 2 107.219 2 107.192 2 107.192 2 107.193 2 107.192 2 107.189 2 107.193   2 107.249 2 107.256  
SVWN   2 107.172     2 107.189 2 107.189 2 107.187 2 107.192 2 107.192 2 107.193   2 107.189 2 107.193   2 107.188 2 107.192  
BLYP 2 107.143 2 107.154 2 107.154 2 107.154 2 107.171 2 107.175 2 107.168 2 107.172 2 107.172 2 107.178 2 107.172 2 107.176 2 107.176   2 107.170 2 107.162  
B1B95 2 107.147 2 107.170 2 107.170 2 107.168 2 107.188 2 107.188 2 107.188 2 107.192 2 107.192 2 107.192 2 107.191 2 107.189 2 107.192   2 107.187 2 107.192  
B3LYP 2 107.183 2 107.164 2 107.164 2 107.162 2 107.186 2 107.190 2 107.186 2 107.187 2 107.189 2 107.185 2 107.188 2 107.190 2 107.191 2 107.191 2 107.186 2 107.190 2 107.191
B3LYPultrafine   2 107.183     2 107.186 2 107.190 2 107.209 2 107.187     2 107.188 2 107.190 2 107.191   2 107.186 2 107.190  
B3PW91 2 107.187 2 107.224 2 107.224 2 107.165 2 107.191 2 107.195 2 107.192 2 107.193 2 107.195 2 107.188 2 107.194 2 107.185 2 107.197   2 107.192 2 107.197  
mPW1PW91 2 107.166 2 107.193 2 107.193 2 107.196 2 107.217 2 107.198 2 107.195 2 107.196 2 107.198 2 107.221 2 107.198 2 107.218 2 107.221   2 107.195 2 107.200  
M06-2X 2 107.146 2 107.167 2 107.167 2 107.167 2 107.186 2 107.187 2 107.186 2 107.189 2 107.189 2 107.190 2 107.189 2 107.187 2 107.189   2 107.185 2 107.189  
PBEPBE 2 107.155 2 107.184 2 107.184 2 107.184 2 107.181 2 107.187 2 107.183 2 107.183 2 107.185 2 107.207 2 107.184 2 107.204 2 107.188   2 107.174 2 107.187  
PBEPBEultrafine   2 107.184     2 107.181 2 107.187 2 107.183 2 107.182     2 107.184 2 107.204 2 107.207   2 107.182 2 107.206  
PBE1PBE 2 107.148 2 107.168 2 107.168 2 107.167 2 107.187 2 107.187 2 107.186 2 107.190 2 107.190 2 107.191 2 107.190 2 107.188 2 107.191   2 107.186 2 107.190  
HSEh1PBE 2 107.148 2 107.168 2 107.168 2 107.167 2 107.187 2 107.188 2 107.186 2 107.190 2 107.190 2 107.191 2 107.190 2 107.188 2 107.190   2 107.186 2 107.190  
TPSSh 2 107.157 2 107.188 2 107.188 2 107.188 2 107.208 2 107.209 2 107.186 2 107.186 2 107.189 2 107.192 2 107.211 2 107.209 2 107.191 2 107.192 2 107.185 2 107.191  
wB97X-D 2 107.191 2 107.198 2 107.198 2 107.176 2 107.192 2 107.195 2 107.215 2 107.194 2 107.195 2 107.198 2 107.195 2 107.196 2 107.197 2 107.198 2 107.192 2 107.197 2 107.197
B97D3 2 107.171 2 107.181 2 107.181 2 107.185 2 107.180 2 107.205 2 107.181 2 107.181 2 107.184 2 107.188 2 107.183 2 107.206 2 107.186 2 107.187 2 107.181 2 107.185 2 107.186
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 2 107.140 2 107.154 2 107.154 2 107.149 2 107.177 2 107.178 2 107.175 2 107.183 2 107.183 2 107.185 2 107.182 2 107.179 2 107.184 2 107.186 2 107.173 2 107.183 2 107.186
MP2=FULL 2 107.140 2 107.158 2 107.158 2 107.142 2 107.179 2 107.182 2 107.178 2 107.183 2 107.185 2 107.193 2 107.184 2 107.179 2 107.193 2 107.194 2 107.176 2 107.192  
B2PLYP 2 107.143 2 107.161 2 107.161 2 107.158 2 107.180 2 107.181 2 107.179 2 107.184 2 107.184 2 107.185 2 107.183 2 107.181 2 107.184   2 107.178 2 107.184  
B2PLYP=FULL 2 107.143 2 107.161 2 107.161 2 107.158 2 107.180 2 107.181 2 107.179 2 107.184 2 107.184 2 107.186 2 107.183 2 107.181 2 107.185   2 107.178 2 107.185  
B2PLYP=FULLultrafine 2 107.159 2 107.173 2 107.173 2 107.188 2 107.183 2 107.187 2 107.183 2 107.185 2 107.187 2 107.192 2 107.186 2 107.211 2 107.191   2 107.181 2 107.190  
Coupled Cluster CCSD         2 107.178         2 107.189 2 107.183 2 107.181 2 107.189   2 107.175    
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 2 107.169 2 107.188 2 107.171 2 107.190 2 107.179 2 107.180
density functional B3LYP 2 107.149 2 107.172 2 107.152 2 107.174 2 107.158 2 107.158
wB97X-D 2 107.185 2 107.180 2 107.163 2 107.182 2 107.194 2 107.194
Moller Plesset perturbation MP2 2 107.137 2 107.166 2 107.140 2 107.169 2 107.144 2 107.144
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.