chemia - Studia
chemia - Studia
chemia - Studia
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DANIELA IVAN, MIRCEA MRACEC<br />
Ascending<br />
Energy<br />
Order<br />
114<br />
HOMO<br />
(eV)<br />
LUMO<br />
(eV)<br />
Pseudo<br />
chir.<br />
N14<br />
Position<br />
17,28.<br />
µ<br />
(Debye)<br />
Vibrations<br />
(cm -1 )<br />
ν min.<br />
ν MAX.<br />
ZPVE<br />
(kcal/mol)<br />
63 -9.616 -0.430 S syn 2.237 22.78 3848.44 149.737<br />
64 -9.635 -0.351 R anti 4.088 22.67 3849.91 149.491<br />
65 -9.693 -0.500 R syn 3.669 27.05 3846.97 150.181<br />
66 -9.544 -0.254 R anti 3.887 37.21 3849.50 149.703<br />
67 -9.642 -0.465 R syn 4.160 22.64 3845.02 150.206<br />
68 -9.708 -0.510 R syn 1.730 42.18 3844.90 150.315<br />
69 -9.569 -0.328 S syn 3.075 30.66 3847.90 150.028<br />
70 -9.556 -0.403 S syn 5.002 53.11 3845.33 150.327<br />
71 -9.300 -0.035 S anti 3.289 28.98 3852.59 149.620<br />
72 -9.329 -0.065 S anti 4.490 38.41 3851.36 149.641<br />
73 -9.617 -0.335 R anti 3.862 31.32 3848.22 149.541<br />
74 -9.333 -0.095 S anti 4.239 31.16 3851.65 149.348<br />
75 -9.737 -0.547 R syn 1.725 35.72 3841.73 150.423<br />
76 -9.300 -0.065 S anti 3.332 27.16 3852.53 149.276<br />
77 -9.585 -0.301 R anti 4.348 34.66 3842.85 150.196<br />
78 -9.326 -0.066 S anti 4.185 28.60 3850.44 149.502<br />
79 -9.541 -0.203 R syn 2.200 24.14 3850.53 149.845<br />
80 -9.612 -0.446 S syn 2.822 55.13 3841.29 150.334<br />
81 -9.613 -0.375 S syn 1.829 33.70 3841.73 150.450<br />
82 -9.700 -0.515 R syn 2.283 39.59 3843.72 150.378<br />
83 -9.342 -0.103 S anti 4.103 23.65 3850.51 149.172<br />
84 -9.664 -0.386 R anti 4.314 29.70 3843.84 149.854<br />
85 -9.575 -0.236 R syn 2.891 34.42 3848.58 149.828<br />
86 -9.617 -0.453 S syn 4.445 29.36 3849.38 150.047<br />
87 -9.327 -0.088 S anti 4.189 35.07 3843.10 149.856<br />
88 -9.311 -0.079 S anti 3.809 33.59 3849.50 149.174<br />
89 -9.352 -0.126 S anti 4.129 30.53 3844.08 149.561<br />
90 -9.571 -0.374 S syn 2.946 9.40 3849.19 149.752<br />
91 -9.556 -0.359 S syn 2.945 20.21 3849.32 149.164<br />
92 -9.550 -0.341 S syn 3.325 16.07 3850.22 149.809<br />
93 -9.561 -0.326 S syn 2.817 26.89 3849.93 149.755<br />
94 -9.611 -0.487 S syn 3.216 11.09 3848.28 149.871<br />
95 -9.549 -0.382 S anti 2.892 32.05 3843.13 149.658<br />
96 -9.527 -0.242 R anti 3.424 33.76 3852.73 149.991<br />
97 -8.565 -0.132 S anti 0.567 30.72 3850.40 150.083<br />
98 -8.560 0.005 R anti 2.328 30.73 3851.68 150.023<br />
99 -8.650 -0.194 S anti 2.909 31.22 3848.41 150.035<br />
100 -8.640 -0.064 R anti 4.431 30.73 3849.80 150.032<br />
101 -8.507 -0.246 S anti 2.057 15.41 3849.52 149.681<br />
102 -8.450 -0.045 R anti 3.064 26.99 3849.67 149.636
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