Basis Set Comparisons
 |
PM3 |
STO-3G |
3-21G* |
6-311G* |
| E (-35.0, liq.) |
-34.49 |
-194.04685 |
-195.25156 |
-196.3838 |
| C2-C3 (1.537) |
1.5202 |
1.5448 |
1.5405 |
1.5291 |
| H-C-H (109.5) |
105.47 |
107.1 |
107.2 |
106.2 |
| Time |
2.19 s |
1:21.92 |
2:39.51 |
69:46.1 |
 |
PM3 |
STO-3G |
3-21G* |
6-311G* |
| E (19.82, gas) |
23.45 |
-227.89136 |
-229.4194 |
-230.7541 |
| C-C (1.394) |
1.3915 |
1.3867 |
1.3847 |
1.3853 |
| H-C-C (120) |
120 |
120 |
120 |
120 |
| Time |
0.63 s |
17.62 s |
33.32 s |
10:41.7 |
 |
PM3 |
STO-3G |
3-21G* |
6-311G* |
| E |
30.37 |
-243.6386 |
-245.3120 |
-246.7497 |
| C-N (1.339) |
1.3528 |
1.3534 |
1.3306 |
1.3197 |
| C2-C3 (1.394) |
1.3954 |
1.3880 |
1.3823 |
1.3844 |
| Time |
1.22 s |
1:36.29 |
3:19.7 |
85:58.6 |
 |
PM3 |
STO-3G |
3-21G* |
6-31G* |
6-311G** |
| E |
-21.50 |
-416.1619 |
-419.1619 |
-421.5153 |
-421.6076 |
| C=O (1.215) |
1.2182 |
1.2223 |
1.2152 |
1.1958 |
1.1900 |
| CPh-C (1.47) |
1.4971 |
1.5271 |
1.4948 |
1.5028 |
1.5048 |
| Dipole |
2.685 |
1.833 |
3.085 |
3.1030 |
3.0527 |
| Time |
7.08 s |
23:08.77 |
43:41.52 |
362:08.6 |
635:13.4 |
 |
PM3 |
STO-3G |
3-21G* |
6-31G* |
| E |
-28.87 |
-479.6500 |
-482.7677 |
-485.2542 |
| CMe-Si (1.870) |
1.8931 |
1.8625 |
1.8866 |
1.8913 |
| Cv-Si (1.843) |
1.8422 |
1.8566 |
1.8767 |
1.8841 |
| C=C (1.335) |
1.3215 |
1.3090 |
1.3247 |
1.3253 |
| Time |
14.7 s |
118:21.1 |
113:09.7 |
304:38.15 |
 |
PM3 |
STO-3G |
3-21G* |
6-31G* |
| E |
-240.58 |
-749.6579 |
-755.2275 |
-759.0949 |
| P=O |
1.4486 |
1.5646 |
1.4520 |
1.4472 |
| P-O (1.65) |
1.6832 |
1.6694 |
1.5638 |
1.5690 |
| C-O (1.426) |
1.3904 |
1.4335 |
1.4576 |
1.4184 |
| O-P-O (99.0) |
104.0 |
103.2 |
105.8 |
105.8 |
| Time |
1:00 |
105:18.3 |
496:32.6 |
1699:16 |
Back to CH 637 Home page
12/09/03