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 BAl atoms 1 and 2

For BAl (Boron Aluminum)
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL 0.0003 0.0006 0.0028 0.0008 0.0036 0.0036 0.0030 0.0034 0.0034 0.0080 0.0013 0.0014 0.0104 0.0348 0.0023 0.0150 0.0432 0.0131 0.0174
MP3=FULL         0.0025   0.0026       0.0005 0.0010 0.0101         0.0115 0.0162
MP4=FULL   0.0004     0.0036       0.0017     0.0010 0.0099   0.0019 0.0142   0.0122 0.0173
B2PLYP=FULL 0.0001 -0.0000 0.0004 -0.0000 0.0010 0.0010 0.0010 0.0005 0.0005 0.0030 -0.0000 0.0006 0.0043   0.0011 0.0064   0.0043 0.0064
Quadratic configuration interaction QCISD(T)=FULL         0.0037             0.0013 0.0264   0.0029 0.0217   0.0174 0.0240
Coupled Cluster CCSD=FULL         0.0032         0.0095 0.0008 0.0013 0.0127 0.0432 0.0026 0.0188 0.0532 0.0152 0.0215
CCSD(T)=FULL         0.0037           0.0008 0.0017 0.0264 0.0465 0.0180 0.0210 0.0572 0.0175 0.0242
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z

bal.gif