Transitions

E⁽²⁾

Kcal/mol

E(i) − E(j)

(a.u)

F(i, j)

(a.u)

Charge transfer

(me)

O₂₉H₃₀…O (1)

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{78}}{\text{-H}}_{\text{79}}}^{*}$

1.86

1.16

0.042

2.62

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{39}}{\text{-H}}_{\text{54}}}^{*}$

2.97

0.67

0.040

7.13

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{52}}{\text{-H}}_{\text{53}}}^{*}$

5.55

0.71

0.056

12.44

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{55}}{\text{-H}}_{\text{56}}}^{*}$

2.94

0.73

0.042

6.62

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{78}}{\text{-H}}_{\text{79}}}^{*}$

4.91

0.73

0.053

10.54

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{52}}{\text{-H}}_{\text{53}}}^{*}$

19.76

0.79

0.113

40.92

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{78}}{\text{-H}}_{\text{79}}}^{*}$

15.90

0.81

0.102

31.71

$n_{\text{O}\left(1\right)}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

5.43

0.99

0.066

8.89

$n_{\text{O}\left(1\right)}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

9.32

0.84

0.080

18.14

$n_{{\text{O}}_{\text{55}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

3.18

0.75

0.044

6.88

O₂₉H₃₀…O (2)

$n_{{\text{O}}_{\text{29}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{120}}{\text{-H}}_{\text{121}}}^{*}$

3.27

1.05

0.052

4.91

$n_{{\text{O}}_{\text{29}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{120}}{\text{-H}}_{\text{121}}}^{*}$

3.12

0.85

0.046

5.86

$n_{\text{O}\left(2\right)}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

2.80

1.04

0.048

4.26

$n_{\text{O}\left(2\right)}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

6.34

0.82

0.065

12.57

N₉H₁₀…O (1)

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{117}}{\text{-H}}_{\text{118}}}^{*}$

1.56

1.12

0.038

2.30

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{120}}{\text{-H}}_{\text{121}}}^{*}$

2.58

1.10

0.049

3.97

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{117}}{\text{-H}}_{\text{118}}}^{*}$

16.11

0.68

0.094

38.22

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{120}}{\text{-H}}_{\text{121}}}^{*}$

1.92

0.65

0.032

4.85

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{120}}{\text{-H}}_{\text{121}}}^{*}$

33.02

0.76

0.142

69.82

$n_{\text{O}\left(1\right)}^{\left(1\right)}\to {\sigma }_{{\text{N}}_{\text{9}}{\text{-H}}_{\text{10}}}^{*}$

4.40

1.03

0.063

7.48

$n_{{\text{O}}_{\text{78}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{11}}{\text{-H}}_{\text{13}}}^{*}$

1.57

1.04

0.036

2.40

$n_{{\text{O}}_{\text{117}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{33}}{\text{-H}}_{\text{35}}}^{*}$

3.46

0.73

0.045

7.60

N₉H₁₀…O (2)

$n_{{\text{O}}_{\text{78}}}^{\left(1\right)}\to {\sigma }_{{\text{N}}_{\text{16}}{\text{-H}}_{\text{17}}}^{*}$

3.51

1.14

0.057

5.00