| 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 |