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Geometry Comparison

Na2 (Sodium diatomic)


distance is atom 1 (Na) to atom 2 (Na)

Experimental bond length is 3.079  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 dnf
PM3 2.782
PM6 4.750
composite G2 3.189
G3 3.189
G3B3 3.038
G3MP2 3.189
G4 3.015
CBS-Q 3.189

Calculated bond length 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) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.359 3.229 3.216 3.189 3.189 3.189 3.191 3.194 3.194 3.189 3.194 3.194 3.213 3.203 3.193 3.194 3.198 3.194 3.194 3.195 3.195 3.195 3.198 3.194
ROHF                                           3.195    
density functional LSDA 2.374 3.051 2.177 2.980 2.970 2.970 2.969 2.983 2.983 2.899 2.967 2.967 3.015 2.978 2.972 2.967 2.970 2.967 2.964 2.991 2.983 2.982    
BLYP 2.406 3.076 2.249 3.054 3.048 3.048 3.047 3.064 3.064 3.020 3.047 3.047 3.085 3.052 3.050 3.048 3.047 3.046 3.044 3.066 3.064 3.062 3.046 3.051
B1B95 2.377 dnf dnf 3.057 3.056 3.056 3.055 3.070 3.070 3.035 3.061 3.062 3.095 3.068 3.066 3.061 3.066 3.065 3.056 3.074 3.071 3.071 3.066 3.065
B3LYP 2.388 3.071 2.270 3.043 3.038 3.038 3.038 3.051 3.051 3.015 3.039 3.039 3.072 3.044 3.043 3.039 3.041 3.040 3.037 3.053 3.051 3.050 3.041 3.043
B3LYPultrafine 2.388 3.071 2.270 3.043 3.038 3.038 3.038 3.051 3.051 3.015 3.039 3.039 3.071 3.044 3.043 3.040 3.041 3.040 3.037 3.052 3.050 3.050 3.041 3.043
B3PW91 2.387 3.165 3.085 3.098 3.097 3.097 3.096 3.107 3.107 3.070 3.098 3.099 3.130 3.107 3.104 3.099 3.106 3.102 3.094 3.112 3.109 3.108 3.105 3.102
mPW1PW91 2.382 3.157 3.063 3.099 3.097 3.097 3.097 3.108 3.108 3.075 3.100 3.101 3.131 3.107 3.105 3.100 3.106 3.103 3.096 3.112 3.109 3.108 3.106 3.103
M06-2X 2.358 3.113 2.306 2.953 2.949 2.949 2.949 2.955 2.955 2.926 2.947 2.944 2.989 2.967 2.957 2.943 2.963 2.954 2.943 2.964 2.956 2.954 2.962 2.955
PBEPBE 2.400 3.115 2.276 3.078 3.075 3.075 3.074 3.089 3.089 3.044 3.077 3.077 3.111 3.083 3.081 3.079 3.080 3.078 3.074 3.092 3.090 3.089 3.079 3.079
PBEPBEultrafine 2.400 3.116 2.275 3.078 3.075 3.075 3.075 3.089 3.089 3.044 3.076 3.076 3.111 3.083 3.082 3.078 3.080 3.078 3.074 3.090 3.089 3.089 3.079 3.079
PBE1PBE 2.381 2.316 2.316 3.086 3.083 3.083 3.083 3.095 3.095 3.061 3.086 3.087 3.115 3.093 3.090 3.088 3.091 3.088 3.085 3.097 3.095 3.095 3.091 3.088
HSEh1PBE 2.381 3.130 2.312 3.091 3.089 3.088 3.088 3.099 3.099 3.066 3.090 3.091 3.120 3.098 3.095 3.092 3.096 3.093 3.090 3.101 3.099 3.098 3.096 3.093
TPSSh 2.392 3.172 3.108 3.142 3.142 3.142 3.142 3.152 3.152 3.125 3.144   3.171 3.147 3.145 3.140 3.146 3.143 3.137     3.147 3.146 3.144
wB97X-D 2.381 3.222 3.194 3.046 3.043 3.043 3.043 3.046 3.046 3.017 3.039   3.085 3.063 3.050 3.042 3.060 3.050 3.038       3.059 3.049
B97D3 2.413 3.219 3.182 3.166 3.162 3.162 3.161 3.174 3.174 3.137 3.165   3.205 3.172 3.175 3.154 3.170 3.175 3.139       3.170 3.174
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.370 3.233 3.197 3.187 3.169 3.169 3.171 3.168 3.168 3.172 3.177 3.177 3.226 3.205 3.177 3.176 3.200 3.177 3.177 3.189 3.178 3.178 3.199 3.178
MP2=FULL 2.360 3.232 3.185 3.184 3.153 3.153 3.153 3.119 3.119 2.995 3.054 3.054 3.205 3.209 3.081 2.965 3.189 3.064 dnf 3.151 3.083 3.077 3.187 3.079
ROMP2                                           3.178    
MP3 15.787 3.227 3.183 3.178 3.159 3.159 3.161 3.159 3.159 3.163 3.174 3.174 3.226 3.198 3.171 3.172 3.195 3.172 3.172 3.182 3.172 3.172    
MP3=FULL         3.170   3.170                             3.082    
MP4   3.226 3.182 3.176 3.159 3.159 3.160 3.160 3.159 3.165 3.177 3.177 3.226 3.199 3.175 3.175 3.197 3.175 3.175 3.182 3.175 3.176    
MP4=FULL 6.007 3.225 3.170 3.174 3.142 3.142 3.143 3.109 3.109 2.970 3.053 3.053 3.208 3.204 3.071 2.958 3.186 3.053 1.954 3.152 3.088 3.081    
B2PLYP 2.378 3.117 2.322 3.088 3.080 3.080 3.080 3.087 3.087 3.068 3.082 3.082 3.118 3.094 3.084 3.083 3.092 3.084 3.082     3.088 3.092 3.085
B2PLYP=FULL 2.375 3.117 2.293 3.087 3.075 3.075 3.075 3.069 3.069 3.010 3.041   3.112 3.095 3.054   3.087 3.046     3.058 3.055 3.088 3.052
B2PLYP=FULLultrafine 2.375 3.117 2.293 3.087 3.075 3.075 3.075 3.069 3.069 3.010 3.041   3.112 3.096 3.053   3.088 3.046         3.088 3.052
Configuration interaction CID 2.379 3.225 3.181 3.176 3.159 3.159 3.160 3.158 3.158 3.167 3.180 3.180 3.226 3.201 3.177 3.177 3.200 3.177 3.177 3.184 3.178 3.177 3.200 3.177
CISD 2.381 3.239 3.190 3.190 3.164   3.166 3.165 3.165 3.168 3.182 3.181 3.242 3.204 3.178 3.177 3.203 3.178 3.177 3.189 3.178 3.178 3.203 3.178
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 2.381 3.239 3.190 3.190 3.164 3.164 3.166 3.165 3.165 3.168 3.182 3.181 3.242 3.205 3.178 3.177 3.203 3.178 3.177 3.189 3.178 3.178 3.203 3.178
QCISD(T) 2.381 3.239 3.190 3.189 3.164 3.164 3.166 3.165 3.165 3.168 3.181 3.181 3.243 3.205 3.178 3.177 3.203 3.178 3.177 3.187 3.178 3.178 3.203 3.178
QCISD(T)=FULL         3.150   3.150       3.065     3.212 3.075 2.961 3.193 3.056 1.953     3.092 3.192 3.071
QCISD(TQ) 2.381       dnf       3.165 dnf dnf 3.181       3.177 dnf dnf dnf          
Coupled Cluster CCD 2.379 3.225 3.181 3.176 3.158 3.158 3.160 3.158 3.158 3.167 3.180 3.179 3.225 3.201 3.177 3.177 3.200 3.177 3.177 3.184 3.178 3.177 3.200 3.177
CCSD 2.381 3.239 3.190 3.189 3.164 3.164 3.166 3.165 3.165 3.168 3.182 3.181 3.242 3.205 3.178 3.177 3.203 3.178 3.178 3.189 3.178 3.178 3.203 3.178
CCSD=FULL 2.366 3.238 3.181 3.188 3.149 3.149 3.150 3.123 3.123 2.981 3.070 3.070 3.229 3.211 3.078 2.965 3.193 3.060 dnf 3.162   3.096 3.192 3.075
CCSD(T) 2.381 3.239 3.190 3.189 3.164 3.164 3.167 3.165 3.165 3.168 3.181 3.181 3.243 3.205 3.178 3.177 3.204 3.178 3.178 3.187 3.178 3.178 3.203 3.178
CCSD(T)=FULL 2.367 3.238 3.181 3.188 3.150 3.150 3.150 3.119 3.119 2.975 3.065 3.066 3.231 3.212 3.075 2.961 3.193 3.056 1.954 3.161 3.099 3.092 3.192 3.072
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

Calculated bond length 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 3.404 3.418 3.204 3.204 3.303 3.189     3.203
density functional LSDA 3.395 3.402 3.192 3.192 3.295 2.980      
BLYP 3.394 3.393 3.180 3.174 3.286 3.054     3.063
B1B95 3.382 3.387 3.174 3.170 3.277 3.057     3.080
B3LYP 3.377 3.380 3.168 3.164 3.272 3.043     3.054
B3LYPultrafine 3.377 3.380 3.168 3.164 3.272 3.043     3.054
B3PW91 3.369 3.378 3.171 3.170 3.266 3.099     3.115
mPW1PW91 3.374 3.385 3.175 3.175 3.272 3.100     3.116
M06-2X 3.387 3.401 3.191 3.191 3.288 2.953     2.971
PBEPBE 3.391 3.398 3.188 3.186 3.289 3.079     3.093
PBEPBEultrafine 3.391 3.398 3.188 3.186 3.289 3.078     3.093
PBE1PBE 3.380 3.391 3.181 3.182 3.279 3.086     3.100
HSEh1PBE 3.384 3.394 3.184 3.183 3.283 3.091     3.106
TPSSh                 3.157
wB97X-D 3.288 3.304 3.084 3.084 3.182 3.046     3.065
B97D3                 3.185
Moller Plesset perturbation MP2 3.438 3.404 3.213 3.185 3.314 3.187     3.189
MP2=FULL 3.438 3.404 3.213 3.185 3.314 3.184     3.090
MP3 3.452 3.396 3.212 3.175 3.310 3.178      
MP4 3.463 3.398 3.213 3.175 3.311 3.176      
MP4=FULL 3.463 3.398 3.213 3.175 3.311 3.174      
B2PLYP 3.411 3.396 3.190 3.177 3.293 3.088     3.095
B2PLYP=FULL                 3.063
B2PLYP=FULLultrafine                 3.063
Configuration interaction CID 3.484 3.400 3.214 3.175 3.318 3.176     3.185
CISD 3.503 3.413 3.230 3.182 3.333 3.189     3.189
Quadratic configuration interaction QCISD 3.503 3.413 3.230 3.182 3.333 3.189     3.189
QCISD(T) 3.503 3.413 3.230 3.182 3.333 3.189     3.188
QCISD(T)=FULL                 3.104
QCISD(TQ) dnf dnf dnf dnf dnf dnf      
Coupled Cluster CCD 3.484 3.400 3.214 3.175 3.318 3.176     3.185
CCSD 3.503 3.413 3.230 3.182 3.333 3.189     3.189
CCSD=FULL 3.503 3.413 3.230 3.182 3.333 3.188     3.105
CCSD(T) 3.503 3.413 3.230 3.182 3.333 3.189     3.188
CCSD(T)=FULL 3.503 3.413 3.230 3.182 3.333 3.188     3.105
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.