Table 3.3 “Scrambled” LDM for acetic acid and resulting eigenvalues
Table 3(a)
C1
C2
H3
H4
H5
O6
O7
H8
C1
4.010
0.464
0.475
0.477
0.477
0.060
0.053
0.004
C2
0.464
2.793
0.017
0.021
0.021
0.654
0.417
0.005
H3
0.475
0.017
0.397
0.017
0.017
0.009
0.007
0.001
H4
0.477
0.021
0.017
0.419
0.018
0.010
0.006
0.001
H5
0.477
0.021
0.017
0.018
0.419
0.010
0.006
0.001
O6
0.060
0.654
0.009
0.010
0.010
8.276
0.143
0.008
O7
0.053
0.417
0.007
0.006
0.006
0.143
8.171
0.321
H8
0.004
0.005
0.001
0.001
0.001
0.008
0.321
0.075
F1
F2
F3
F4
F5
F6
Eigen.
3.314
1.816
0.968
0.762
0.559
0.541
Var.%
41.4
22.7
12.1
9.5
7.0
6.8
Cum.%
41.4
64.1
76.2
85.8
92.7
99.5
Table 3(b)
H3
O7
H4
H5
O6
C1
H8
C2
H3
0.397
0.007
0.017
0.017
0.009
0.475
0.001
0.017
O7
0.007
8.171
0.006
0.006
0.143
0.053
0.321
0.417
H4
0.017
0.006
0.419
0.018
0.010
0.477
0.001
0.021
H5
0.017
0.006
0.018
0.419
0.010
0.477
0.001
0.021
O6
0.009
0.143
0.010
0.010
8.276
0.060
0.008
0.654
C1
0.475
0.053
0.477
0.477
0.060
4.010
0.004
0.464
H8
0.001
0.321
0.001
0.001
0.008
0.004
0.075
0.005
C2
0.017
0.417
0.021
0.021
0.654
0.464
0.005
2.793
F1
F2
F3
F4
F5
F6
Eigen. 3.314
1.816
0.968
0.762
0.559
0.541
Var.% 41.4
22.7
12.1
9.5
7.0
6.8
Cum.% 41.4
64.1
76.2
85.8
92.7
99.5
Table 3(c)
O6
H4
C2
H3
H5
O7
H8
C1
O6
8.276
0.010
0.654
0.009
0.010
0.143
0.008
0.060
H4
0.010
0.419
0.021
0.017
0.018
0.006
0.001
0.477
C2
0.654
0.021
2.793
0.017
0.021
0.417
0.005
0.464
H3
0.009
0.017
0.017
0.397
0.017
0.007
0.001
0.475
H5
0.010
0.018
0.021
0.017
0.419
0.006
0.001
0.477
O7
0.143
0.006
0.417
0.007
0.006
8.171
0.321
0.053
H8
0.008
0.001
0.005
0.001
0.001
0.321
0.075
0.004
C1
0.060
0.477
0.464
0.475
0.477
0.053
0.004
4.010
F1
F2
F3
F4
F5
F6
Eigen. 3.314
1.816
0.968
0.762
0.559
0.541
Var.% 41.4
22.7
12.1
9.5
7.0
6.8
Cum.% 41.4
64.1
76.2
85.8
92.7
99.5
Eigen. eigenvalues, Var.% percent variability, Cum.% cumulative percentage
3 Localization-Delocalization Matrices and Electron Density …
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