Theoretical Level Dependency of the Isomer Preference Energy of Propene and Cyclopropane

Bruce Flint and Sang Lee

Source Data
METHOD FILE 1
Propene
E1(total)
[a.u.]
FILE 2
Cyclopropane
E2(total)
[a.u.]
E2-E1
[a.u.]
E2-E1
[kcal/mole]
CNDO propene-CNDO.log -25.5613998 Sang1.log -25.9553298 0.394 246.994
MNDO propene-MNDO.log 0.2193845 Sang2.log .017784 -.202 -126.404
AM1 propene-AM1.log 0.1901973 Sang3.log 0.0282491 -0.162 -101.542
PM3 propene-PM3.log 0.1724602 Sang4.log 0.0258476 -0.147 -91.926
RHF/STO-3G propene-STO-3G.log -115.3452564 Sang5.log -115.666163 0.271 169.858
RHF/3-21G propene-3-21G.log -116.221866 Sang6.log -116.401206 0.179 112.446
RHF/6-31G propene-6-31G.log -116.8269467 Sang7.log -117.008042 0.181 113.547
RHF/6-31G* propene-6-31Gs.log -116.8860481 Sang8.log -117.058865 0.173 108.356
RHF/6-31G** propene-6-31Gss.log -116.9057595 Sang9.log -117.069064 0.163 102.392
MP2/6-31G* pro-MP2-6-31Gs.log -117.2837233 Sang10.log -117.448575 0.165 103.362
MP2/6-31G** pro-MP2-6-31Gss.log -117.3424323 Sang11.log -117.497053 0.155 96.947
MP2/6-311G** pro-MP2-6-311Gss.log -117.3890568 Sang12.log -117.536486 0.147 92.438
HF/6-31G* pro-HF-6-31Gs.log -116.8860481 Sang13.log -117.058865 0.173 108.356
CIS/6-31G* pro-CIS6-31Gs.log -116.6031971 Sang14.log -116.65759 0.054 34.098
CIS/6-311G** pro-CIS6-311Gss.log -116.6698566 Sang15.log -116.729818 0.060 37.596
CISD/6-31G* pro-CISD6-31Gs.log -117.2702877 Sang16.log -117.438281 0.168 105.332
CISD/6-311G** pro-CISD6-311Gss.log -117.3639347 Sang1.log -117.516666 0.153 95.762