return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For C5H8 (Ethenylcyclopropane)


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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.002322 -0.008375 -0.008375 -0.006777 -0.024188 -0.025605 -0.025999 -0.093326 -0.094480 -0.040707 -0.085341 -0.012898 -0.079272 -0.015011 -0.093236
MP3=FULL         -0.023904   -0.025727       -0.089396 -0.012161 -0.081768    
MP4=FULL   -0.008029     -0.024014       -0.098787     -0.012148 -0.082306 -0.014246 -0.097464
B2PLYP=FULL -0.000703 -0.002511 -0.002511 -0.002027 -0.007159 -0.007564 -0.007681 -0.026735 -0.027081 -0.011877 -0.024474 -0.003851 -0.023022 -0.004478 -0.026988
Coupled Cluster CCSD=FULL         -0.023672           -0.089310 -0.011890 -0.081447 -0.013955 -0.096519
CCSD(T)=FULL         -0.023959           -0.089898 -0.012074 -0.081397 -0.014163 -0.138071
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 aug-cc-pVDZ aug-cc-pVTZ