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IV.D.1. (XII.C.1.)

Geometry Comparison

Cl2 (Chlorine diatomic)


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

Experimental bond length is 1.988  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.918
PM3 2.035
PM6 1.980
composite G2 1.989
G3 1.989
G3B3 2.019
G3MP2 1.989
G4 2.006
CBS-Q 1.989

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-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 2.063 2.193 1.996 2.157 1.989 1.989 1.993 2.002 2.002 1.980 1.974 1.974 2.005 2.007 1.984 1.978 2.006 1.984 1.978 1.990 1.976     2.010
density functional LSDA 2.105 2.013 2.013 2.178 2.014 2.014 2.017 2.028 2.028 1.984 1.977 1.977 2.023 2.018 1.991 1.985 2.015 1.992 1.985 1.993        
SVWN 2.105 2.206 2.013 2.178 2.014 2.014 2.017 2.028 2.028 1.984 1.977 1.977 2.023 2.018 1.991 1.985 2.015 1.992 1.985 1.993        
BLYP 2.149 2.261 2.083 2.236 2.079 2.079 2.083 2.095 2.095 2.047 2.041 2.041 2.088 2.083 2.056 2.049 2.079 2.056 2.048 2.027        
B1B95 2.099 2.011 2.011 2.175 2.009 2.009 2.012 2.022 2.022 1.986 1.980 1.980 2.019 2.016 1.991 1.986 2.014 1.992 1.985 1.994 1.984      
B3LYP 2.121 2.232 2.046 2.204 2.043 2.043 2.046 2.057 2.057 2.017 2.011 2.011 2.053 2.050 2.024 2.017 2.047 2.024 2.017 2.012 2.012     2.050
B3LYPultrafine 2.119 2.233 2.045 2.204 2.042 2.042 2.044 2.056 2.056 2.016 2.010 2.010 2.052 2.048 2.023 2.017 2.045 2.009 2.016 2.011        
B3PW91 2.109 2.216 2.024 2.186 2.021 2.021 2.023 2.033 2.033 1.996 1.989 1.989 2.030 2.028 2.002 1.996 2.025 2.002 1.996 2.000        
mPW1PW91 2.101 2.209 2.015 2.177 2.012 2.012 2.015 2.024 2.024 1.989 1.982 1.982 2.022 2.020 1.995 1.989 2.018 1.995 1.989 1.996        
M06-2X 2.091 2.198 2.014 2.169 2.013 2.013 2.015 2.024 2.024 1.992 1.986 1.986 2.022 2.022 1.996 1.991 2.020 1.997 1.991 1.999        
PBEPBE 2.127 2.236 2.046 2.208 2.043 2.043 2.046 2.057 2.057 2.012 2.006 2.006 2.051 2.046 2.020 2.014 2.043 2.020 2.013 2.009 2.007     2.022
PBEPBEultrafine 2.125 2.237 2.044 2.208 2.041 2.041 2.045 2.056 2.056 2.012 2.005 2.005 2.050 2.045 2.019 2.013 2.041 2.019 2.012 2.008        
PBE1PBE 2.098 2.012 2.012 2.176 2.010 2.010 2.012 2.022 2.022 1.987 1.980 1.980 2.019 2.017 1.992 1.987 2.015 1.993 1.987 1.994        
HSEh1PBE 2.100 2.211 2.015 2.180 2.013 2.013 2.015 2.025 2.025 1.989 1.982 1.982 2.022 2.020 1.995 1.989 2.017 1.995 1.988 1.996        
TPSSh   2.225 2.037 2.196 2.013 2.032 2.014 2.043         2.040 2.038 2.002   2.035 2.011            
Moller Plesset perturbation MP2 2.094 2.257 2.018 2.229 2.015 2.015 2.018 2.028 2.028 1.994 1.985 1.985 2.027 2.030 1.997 1.985 2.039 1.999 1.985 2.003 1.988 2.024 1.987 2.041
MP2=FULL 2.093 2.257 2.018 2.230 2.015 2.015 2.018 2.028 2.028 1.989 1.980 1.980 2.026 2.030 1.993 1.982 2.039 1.992 1.981 2.002 1.981 2.023 1.983  
MP3 2.113 2.269 2.029 2.243 2.026 2.026 2.010 2.037 2.037 2.007 1.997 1.997 2.037 2.042 2.009 1.996 2.051 2.011 1.996 2.009        
MP3=FULL         2.010   2.012           2.037 2.042 2.005                  
MP4 2.123 2.285 2.041 2.258 2.035 2.035 2.039 2.049 2.050 2.012 2.004 2.004 2.047 2.051 2.016 2.002 2.059 2.018 2.002 2.032        
MP4=FULL 2.123 2.285 2.041 2.259 2.035 2.035 2.039 2.049 2.049 2.006 1.999 1.999 2.046 2.050 2.011 1.998 2.059 2.011 1.998          
B2PLYP 2.107 2.240 2.033 2.211 2.030 2.030 2.033 2.044 2.044 2.007 2.000 2.000 2.041 2.040 2.003 2.005 2.042 2.014 2.004 2.007        
B2PLYP=FULL 2.107 2.240 2.033 2.212 2.030 2.030 2.033 2.044 2.044 2.005     2.041 2.040 2.011   2.042 2.011            
Configuration interaction CID 2.129 2.265 2.018 2.239 2.014 2.014 2.017 2.025 2.025 1.993 1.983 1.983 2.026 2.031 1.995 1.982 2.035 1.995 1.982          
CISD 2.130 2.271 2.020 2.245 2.016   2.019 2.027 2.027 1.994 1.984 1.984 2.028 2.033 1.996 1.983 2.036 1.996 1.982          
Quadratic configuration interaction QCISD 2.130 2.288 2.034 2.261 2.029 2.029 2.033 2.041 2.041 2.007 1.997 1.997 2.041 2.046 2.010 1.995 2.052 2.010 1.995 2.011 2.000      
QCISD(T) 2.130 2.296 2.045 2.268 2.039 2.039 2.043 2.052 2.053 2.014 2.006 2.006 2.051 2.055 2.018 2.003 2.062 2.020 2.003          
QCISD(T)=FULL         2.038   2.043             2.054 2.013 2.000 2.063 2.012 2.000          
QCISD(TQ)   2.299 2.047 2.272 2.040 2.040 2.044 2.054 2.054 2.016 2.008 2.008 2.052 2.057 2.020 2.005 2.065 2.022 2.005          
QCISD(TQ)=FULL         2.040   2.044             2.056 2.015 2.002 2.065 2.014            
Coupled Cluster CCD 2.129 2.279 2.030 2.252 2.026 2.026 2.029 2.037 2.037 2.005 1.995 1.995 2.037 2.042 2.007 1.993 2.048 2.008 1.993 2.009 1.998      
CCSD 2.130 2.287 2.033 2.261 2.028 2.028 2.032 2.040 2.040 2.007 1.997 1.997 2.040 2.045 2.009 1.995 2.052 2.010 1.995          
CCSD=FULL 2.130 2.287 2.033 2.261 2.028 2.028 2.032 2.039 2.039 2.001 1.992 1.992 2.039 2.045 2.005 1.991 2.052 2.003 1.991          
CCSD(T) 2.130 2.296 2.045 2.269 2.038 2.038 2.043 2.052 2.052 2.014 2.006 2.006 2.050 2.055 2.018 2.003 2.062 2.020 2.003 2.035 2.008 2.048 2.008  
CCSD(T)=FULL 2.130 2.296 2.045 2.269 2.038 2.038 2.043 2.052 2.052 2.008 2.001 2.001 2.049 2.054 2.013 2.000 2.062 2.012 1.999 2.034 2.002 2.047 2.004  

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.142 1.999 2.145 1.998 2.172 2.185
density functional LSDA 2.191 2.035 2.192 2.034 2.212 2.204
SVWN 2.191 2.035 2.192 2.034 2.212 2.204
BLYP 2.236 2.084 2.235 2.082 2.254 2.259
B1B95 2.185 2.030 2.181 2.025 2.205 2.202
B3LYP 2.202 2.051 2.203 2.050 2.224 2.229
B3LYPultrafine 2.202 2.050 2.203 2.049 2.225 2.230
B3PW91 2.184 2.031 2.185 2.030 2.210 2.213
mPW1PW91 2.176 2.023 2.177 2.022 2.201 2.206
M06-2X 2.169 2.020 2.171 2.018 2.188 2.193
PBEPBE 2.208 2.051 2.208 2.049 2.230 2.233
PBEPBEultrafine 2.208 2.050 2.208 2.048 2.231 2.235
PBE1PBE 2.174 2.020 2.175 2.019 2.199 2.204
HSEh1PBE 2.177 2.023 2.179 2.022 2.202 2.207
Moller Plesset perturbation MP2 2.215 2.023 2.219 2.023 2.234 2.246
MP2=FULL 2.215 2.023 2.219 2.023 2.234 2.247
MP3 2.235 2.036 2.234 2.035 2.255 2.259
MP4 2.249 2.043 2.248 2.043 2.271 2.275
MP4=FULL 2.249 2.043 2.248 2.043 2.271 2.277
B2PLYP 2.204 2.037 2.206 2.037 2.226 2.234
Configuration interaction CID 2.236 2.025 2.230 2.023 2.259 2.255
CISD 2.241 2.026 2.236 2.024 2.265 2.260
Quadratic configuration interaction QCISD 2.253 2.038 2.251 2.037 2.277 2.277
QCISD(T) 2.258 2.046 2.258 2.046 2.283 2.286
QCISD(TQ) 2.261 2.048 2.262 2.047 2.286 2.288
Coupled Cluster CCD 2.245 2.036 2.243 2.034 2.269 2.269
CCSD 2.253 2.037 2.251 2.037 2.276 2.277
CCSD=FULL 2.253 2.037 2.251 2.037 2.276 2.276
CCSD(T) 2.258 2.046 2.258 2.046 2.283 2.286
CCSD(T)=FULL 2.258 2.046 2.258 2.046 2.283 2.287
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.