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N

Title

1

Bond lengths (Å) for the conformers of I

2

Electron densities at the bond critical points (a.u.) for conformers of I

3

Laplacian of electron density at the bond critical points (a.u.) for conformers of I

4

Electron density curvature λ1 for conformers of I (a.u.)

5

Electron density curvature λ2 for conformers of I (a.u.)

6

Electron density curvature λ3 for conformers of I (a.u.)

7

Bond ellipticity (λ1λ2-1) for conformers of I

8

Kinetic energy density g(r)at the bond critical points (a.u.) for conformers of I

9

Potential energy density v(r)at the bond critical points (a.u.) for conformers of I

10

Electronic energy density h(r)at the bond critical points (a.u.) for conformers of I

11

Variation of the covalent bond orders for conformers of I

12

Variation of the atomic free valence indexes for conformers of I

13

Variation of the atomic volumes (Å3) for conformers of I

14

Variation of atomic charges for conformers of I

15

Variation of atomic electronic energies (a.u.) for conformers of I

16

Bond lengths (Å) for the conformers of II

17

Electron densities at the bond critical points (a.u.) for conformers of II

18

Laplacian of electron density at the bond critical points (a.u.) for conformers of II

19

Electron density curvature λ1 for conformers of II (a.u.)

20

Electron density curvature λ2 for conformers of II (a.u.)

21

Electron density curvature λ3 for conformers of II (a.u.)

22

Bond ellipticity (λ1λ2-1) for conformers of II

23

Kinetic energy density g(r)at the bond critical points (a.u.) for conformers of II

24

Potential energy density v(r)at the bond critical points (a.u.) for conformers of II

25

Electronic energy density h(r)at the bond critical points (a.u.) for conformers of II

26

Variation of the covalent bond orders for conformers of II

27

Variation of the atomic free valence indexes for conformers of II

28

Variation of the atomic volumes (Å3) for conformers of II

29

Variation of atomic charges for conformers of II

30

Variation of atomic electronic energies (a.u.) for conformers of II

31

Bond lengths (Å) for the conformers of III

32

Electron densities at the bond critical points (a.u.) for conformers of III

33

Laplacian of electron density at the bond critical points (a.u.) for conformers of III

34

Electron density curvature λ1 for conformers of III (a.u.)

35

Electron density curvature λ2 for conformers of III (a.u.)

36

Electron density curvature λ3 for conformers of III (a.u.)

37

Bond ellipticity (λ1λ2-1) for conformers of III

38

Kinetic energy density g(r)at the bond critical points (a.u.) for conformers of III

39

Potential energy density v(r)at the bond critical points (a.u.) for conformers of III

40

Electronic energy density h(r)at the bond critical points (a.u.) for conformers of III

41

Variation of the covalent bond orders for conformers of III

42

Variation of the atomic free valence indexes for conformers of III

43

Variation of the atomic volumes (Å3) for conformers of III

44

Variation of atomic charges for conformers of III

45

Variation of atomic electronic energies (a.u.) for conformers of III

46

Bond lengths (Å) for the different methods of computation

47

Electron densities at the bond critical points (a.u.) for different methods of computation

48

Laplacian of electron density at the bond critical points (a.u.) for different methods of computation

49

Electron density curvature λ1 for different methods of computation

50

Electron density curvature λ2 for different methods of computation

51

Electron density curvature λ3 for different methods of computation

52

Bond ellipticity (λ1λ2-1) for different methods of computation

53

Kinetic energy density g(r)at the bond critical points (a.u.) for different methods of computation

54

Potential energy density v(r)at the bond critical points (a.u.) for different methods of computation

55

Electronic energy density h(r)at the bond critical points (a.u.) for different methods of computation

56

Variation of the covalent bond orders for different methods of computation

57

Variation of the atomic free valence indexes for different methods of computation

58

Variation of the atomic volumes (Å3) for differen methods of computation

59

Variation of atomic charges for different methods of computation

60

Variation of atomic electronic energies (a.u.) for different methods of computation

61

Characteristics of N1 - C2 bond for conformers of I - III

62

Characteristics of C2 - N3 bond for conformers of I - III

63

Characteristics of N3 - C4 bond for conformers of I - III

64

Characteristics of C4 - C5 bond for conformers of I - III

65

Characteristics of C5 - C6 bond for conformers of I - III

66

Characteristics of C6 - N1 bond for conformers of I - III

67

Characteristics of N1 atom for conformers of I - III

68

Characteristics of C2 atom for conformers of I - III

69

Characteristics of N3 atom for conformers of I - III

70

Characteristics of C4 atom for conformers of I - III

71

Characteristics of C5 atom for conformers of I - III

72

Characteristics of C6 atom for conformers of I - III


All the tables in a single file

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