Comparisons for Correlated Methods
Note: noncorrelated methods were run on a different processor and thus times are
not directly comparable.
 |
PM3 |
6-311G* |
6-31G**/B3LYP |
6-31G**/LMP2 |
| E (-35.0, liq.) |
-34.49 |
-196.3838 |
-197.7884 |
-197.0689 |
| C2-C3 (1.537) |
1.5202 |
1.5291 |
1.535 |
1.530 |
| H-C-H (109.5) |
105.47 |
106.2 |
105.9 |
106.4 |
| Time |
2.19 s |
69:46.1 |
6:51 |
44:35 |
 |
PM3 |
6-311G* |
6-31G**/B3LYP |
6-31G**/LMP2 |
| E (19.82, gas) |
23.45 |
-230.7541 |
-232.2582 |
-231.4828 |
| C-C (1.394) |
1.3915 |
1.3853 |
1.3969 |
1.393/1.404 |
| H-C-C (120) |
120 |
120 |
120 |
120 |
| Time |
0.63 s |
10:41.7 |
1:49 |
34:40 |
 |
PM3 |
6-311G* |
6-31G**/B3LYP |
6-31G**/LMP2 |
| E |
30.37 |
-246.7497 |
-248.2926 |
-247.4990 |
| C-N (1.339) |
1.3528 |
1.3197 |
1.3397 |
1.342 |
| C2-C3 (1.394) |
1.3954 |
1.3844 |
1.3962 |
1.390 |
| Time |
1.22 s |
85:58.6 |
6:33 |
53:35 |
 |
PM3 |
6-311G** |
6-31G**/B3LYP |
6-31G**/LMP2 |
| E |
-21.50 |
-421.6076 |
-422.2252 |
-422.8646 |
| C=O (1.215) |
1.2182 |
1.1900 |
1.222 |
1.233 |
| CPh-C (1.47) |
1.4971 |
1.5048 |
1.5023 |
1.511 |
| Dipole |
2.685 |
3.0527 |
|
|
| Time |
7.08 s |
635:13.4 |
86:05 |
293:03 |
 |
PM3 |
6-31G* |
6-31G**/B3LYP |
6-31G**/LMP2 |
| E |
-28.87 |
-485.2542 |
-487.2853 |
-486.0648 |
| CMe-Si (1.870) |
1.8931 |
1.8913 |
1.894 |
1.885 |
| Cv-Si (1.843) |
1.8422 |
1.8841 |
1.882 |
1.872 |
| C=C (1.335) |
1.3215 |
1.3253 |
1.339 |
1.344 |
| Time |
14.7 s |
304:38.15 |
55:57 |
126:09 |
 |
PM3 |
6-31G* |
6-31G**/B3LYP |
6-31G**/LMP2 |
| E |
-240.58 |
-759.0949 |
-762.0609 |
-760.3507 |
| P=O |
1.4486 |
1.4472 |
1.482 |
1.490 |
| P-O (1.65) |
1.6832 |
1.5690 |
1.606 |
1.609 |
| C-O (1.426) |
1.3904 |
1.4184 |
1.440 |
1.448 |
| O-P-O (99.0) |
104.0 |
105.8 |
102.0 |
101.0 |
| Time |
1:00 |
1699:16 |
204:31 |
843:33 |
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12/09/03