| Isomeric Hexamer | ||||
|---|---|---|---|---|
| Trans | Apical | Edge | ||
| Basis Set |
STO-3G//STO-3G | -278.8637 (0.0) |
-278.8491 (9.2) |
-278.8171 (29.2) |
| 4-31G//4-31G | -282.0772 (0.0) |
-282.0641 (8.2) |
-282.0359 (25.9) |
|
| 6-31G//4-31G | -282.3300 (0.0) |
-282.3176 (7.8) |
-282.2901 (25.0) |
|
| 6-31+G//4-31G | -282.3348 (0.0) |
-282.3225 (7.8) |
-282.2946 (25.3) |
|
| 6-31++G//4-31G | -282.3376 (0.0) |
-282.3247 (8.1) |
-282.2966 (25.7) |
|
| 6-31G*//4-31G | -282.4148 (0.0) |
-282.4007 (8.8) |
-282.3728 (26.3) |
|