研究文章
合成新颖的签证官(2)-Perimidine复合物:光谱,计算,抗肿瘤的研究
表6
能量参数(eV)使用DFT / B3LYP方法优化结构。
|
| 复合 |
EH |
El |
(EH−El) |
El−EH |
x |
µ |
η |
年代(电动汽车1) |
ω |
ϭ |
|
| l1 |
−0.17417 |
−0.07574 |
−0.0984 |
0.09843 |
0.124955 |
−0.12496 |
0.049215 |
0.024608 |
0.158628 |
20.31900843 |
| l1+ VO (2) |
−0.20433 |
−0.19545 |
−0.0089 |
0.00888 |
0.19989 |
−0.19989 |
0.00444 |
0.00222 |
4.499551 |
225.2252252 |
| l2 |
−0.17142 |
−0.07426 |
−0.0972 |
0.09716 |
0.12284 |
−0.12284 |
0.04858 |
0.02429 |
0.155307 |
20.58460272 |
| l2+ VO (2) |
−0.20163 |
−0.19237 |
−0.0093 |
0.00926 |
0.197 |
−0.197 |
0.00463 |
0.002315 |
4.191037 |
215.9827214 |
| l3 |
−0.21252 |
−0.05654 |
−0.156 |
0.15598 |
0.13453 |
−0.13453 |
0.07799 |
0.038995 |
0.11603 |
12.82215669 |
| l3+ VO (2) |
−0.21881 |
−0.21008 |
−0.0087 |
0.00873 |
0.214445 |
−0.21445 |
0.004365 |
0.002183 |
5.267658 |
229.0950745 |
| l4 |
−0.25291 |
−0.05654 |
−0.1964 |
0.19637 |
0.154725 |
−0.15473 |
0.098185 |
0.049093 |
0.121912 |
10.18485512 |
| l4+ VO (2) |
−0.20433 |
−0.19545 |
−0.0089 |
0.00888 |
0.19989 |
−0.19989 |
0.00444 |
0.00222 |
4.499551 |
225.2252252 |
| l5 |
−0.17808 |
−0.0842 |
−0.0939 |
0.09388 |
0.13114 |
−0.13114 |
0.04694 |
0.02347 |
0.183188 |
21.30379207 |
| l5+ VO (2) |
−0.19719 |
−0.16607 |
−0.0311 |
0.03112 |
0.18163 |
−0.18163 |
0.01556 |
0.00778 |
1.060073 |
64.26735219 |
|
|
