|
|
Etot(Eh) |
Etot(Eh) |
Bohr |
Bohr |
Bohr |
rad |
rad |
|
|
|
exp |
K'-Model |
R1 (1s2) |
R2 (1 or 2 el) |
R3 (2 el) |
alpha(1-1,1-2) |
beta(2-2) |
|
Li C¥v |
3 |
-7.4777 |
-7.4466 |
0.5540 |
3.1200 |
|
|
Be D¥h |
4 |
-14.6679 |
-14.5862 |
0.4015 |
1.8900 |
|
|
B D3h |
5 |
-24.6573 |
-24.6025 |
0.3140 |
1.3900 |
|
|
C Td |
6 |
-37.8544 |
-37.8358 |
0.2566 |
1.1077 |
|
|
N Td |
7 |
-54.6100 |
-54.3658 |
0.2165 |
0.9396 |
|
|
O Td |
8 |
-75.1073 |
-74.8001 |
0.1869 |
0.8084 |
|
|
F Td |
9 |
-99.8027 |
-99.5191 |
0.1639 |
0.7059 |
|
|
Ne Td |
10 |
-129.0457 |
-128.9080 |
0.1458 |
0.6248 |
|
|
|
|
|
N C3v |
7 |
-54.6100 |
-54.4206 |
0.2165 |
0.9059 |
0.9892 |
2.0526 |
|
|
O C2v |
8 |
-75.1073 |
-74.8986 |
0.1869 |
0.7700 |
0.8260 |
1.6600 |
2.1900 |
|
F C3v |
9 |
-99.8027 |
-99.6169 |
0.1639 |
0.6707 |
0.7106 |
1.7894 |
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