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Geometry Comparison

Ne2 (Neon diatomic)


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

Experimental bond length is 3.100  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 2.715
composite G2 2.992
G3 2.992
G3B3 2.988
G4 2.639
CBS-Q 2.996

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 3.000 3.000 3.000 dnf 2.686 2.686 3.260 2.894 2.894 2.635   3.469 2.811 3.122 3.448 3.644 3.645 3.817 3.454
density functional LSDA 2.927 3.070 3.070 2.359 2.341 2.341 2.841 2.438 2.438 2.312     2.369 2.539   2.841 2.598    
BLYP 3.000 3.120 3.120 dnf 2.989 2.477 3.207 2.669 2.669 2.434     dnf 2.822          
B1B95 3.109 dnf dnf 2.997 2.994 2.994 4.055 2.922 2.922 2.584     2.997 2.942   4.340 2.977    
B3LYP 3.000 3.107 3.107 2.841 2.478 2.478 3.139 2.650 2.650 2.446   3.096 2.841 2.802 3.074 3.536 3.118 3.508  
B3LYPultrafine         2.506                       2.708    
B3PW91 3.057 3.421 3.421 3.159 2.841 2.841 4.030 3.138 3.138 2.563     3.159 3.154          
mPW1PW91 3.000 3.334 3.334 2.841 2.578 2.578 3.225 2.764 2.764 2.528     2.841 2.948   3.478 3.292    
M06-2X 3.018 2.910 2.338 2.636 2.569 2.569 2.977 2.693 2.693 2.505 3.051   2.649 2.877   2.979 3.017    
PBEPBE 2.954 3.252 3.252 2.532 2.492 2.492 3.051 2.638 2.638 2.449     2.556 2.796   3.102 3.000    
HSEh1PBE 3.000 3.054 3.054 2.841 2.520 2.520 3.159 2.662 2.662 2.484     2.841 2.845   3.130 3.000    
TPSSh         2.988   3.005     2.951       2.993          
wB97X-D     3.006   2.990   3.013   2.993     3.019 3.013 3.005     3.017    
B97D3   3.005     2.986   3.013   2.990   3.011 3.205   3.000     3.257   3.344
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 dnf 2.841 2.841 2.841 2.986 2.593 3.160 2.994 2.820 2.531   3.310 2.741 2.982 3.185 3.289 3.164 3.192  
MP2=FULL dnf 2.841 2.841 2.841 2.589 2.589 3.134 2.818 2.818 2.527     2.741 2.977 3.178 3.274 2.524 3.174  
MP3         2.603   2.987                        
MP3=FULL         2.986   3.004                        
MP4   2.507     2.591       2.820         2.976          
B2PLYP=FULLultrafine         2.510               2.585 2.833     3.079    
Configuration interaction CID   dnf dnf dnf 2.610     2.841                      
CISD   dnf dnf   2.605     2.837                      
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD         2.599 2.599 3.138 2.831 2.831 2.534     2.752 3.000   3.254 3.135    
QCISD(T)         2.594               2.746 2.983          
Coupled Cluster CCD   3.000 3.000 3.096 2.605 2.605 3.141 2.837 2.837 2.542     2.756 3.000   3.272 3.146    
CCSD         2.601               2.754 3.000          
CCSD(T)         2.595               2.746 2.983 3.167 3.215 3.091 3.093  
CCSD(T)=FULL         2.592               2.746 2.976 3.160 3.203 3.048 3.075  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 3.309   3.273   3.097 3.096     3.009
density functional B3LYP 2.940   2.884   2.756 2.755     3.004
PBEPBE                 2.998
Moller Plesset perturbation MP2 3.221   3.174   3.033 3.031     3.006
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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