return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FULL (all electrons correlated) and FROZEN core

Such as MP2=Frozen and MP2=Full
17 10 27 16 27

For Na2+ atoms 1 and 2

For Na2+ (sodium diatomic cation)
Bond length differences (full - frozen) in Å. Mouse over a difference for the bond length with full correlation.
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
Moller Plesset perturbation MP2=FULL 0.0085 0.0034 0.0133 0.0069 0.0280 0.0280 0.0274 0.0271 0.0359 0.1423 0.0160 0.0179 0.1119 0.5191 0.0290 0.1235 0.8196
MP3=FULL         0.0128   0.0124       0.0128 0.0185 0.1175        
MP4=FULL   0.0036     0.0316       0.0416     0.0195 0.1266   0.0310 0.1405  
B2PLYP=FULL 0.0026 -0.1092 0.0042 0.0025 -0.1254 0.0103 -0.1247 0.0129 0.0129 0.0511 0.0054 0.0056 0.0779   0.0104 0.0449  
Quadratic configuration interaction QCISD(T)=FULL         0.0318             0.0196 0.1274   0.0311 0.1413  
Coupled Cluster CCSD=FULL         0.0311         0.1547 0.0134 0.0192 0.1232 0.5246 0.0303 0.1362 0.8185
CCSD(T)=FULL         1.2301           0.0138 0.0196 0.1272 0.5323 0.0311 0.1410 0.8255
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

na2q1.gif