Table 5 Comparison of our calculations with the experiments, and the theoretical works of other authors, for the peaks corresponding to: (a) optical gap (1¹B_2u state), and (b) a higher energy peak with the dominant contribution from a ¹B_3u state, for various RGMs.

28

2.00 (I_y) (¹B_2u)

2.21 (Iy) (¹B_2u)

1.80³⁴, 1.98³⁴, 2.02³², 2.15³³, 2.43³³,

1.47⁵⁰

1.78^a51, 1.98^b51

4.19 (III_x) (¹B_3u)

4.14 (IIx&y) (¹B_2u/¹B_3u)

4.05³⁴

—

30

2.11 (I_y) (¹B_2u)

2.43 (I_y) (¹B_2u)

2.14³⁹, 2.21^40,41, 2.22³⁵, 2.35³⁶, 2.36^37,38, 2.39³⁵, 2.57³⁵, 2.76³⁵,

2.02³⁷, 2.03⁴⁷, 2.21^a/2.22^c43, 2.29⁴⁸, 2.52⁴⁹, 2.98³⁷, 3.31³⁷, 3.40³⁷, 3.84³⁷,

5.35 (V_x) (¹B_3u)

5.53 (IVx&y) (¹B_2u/¹B_3u)

5.20³⁷, 5.27³⁶, 5.41³⁷, 5.48³⁵

—

36

2.11 (I_y) (¹B_2u)

2.30 (Iy) (¹B_2u)

—

—

3.63 (II_x) (¹B_3u)

3.87 (IIy) (¹B_2u)

—

3.64⁴²

40

2.02 (I_y) (¹B_2u)

2.30 (I_y) (¹B_2u)

1.84⁴⁴, 1.87^35,41, 1.91⁴⁵, 1.99⁴⁴, 2.03³⁸, 2.04^36,37

1.65⁴⁷, 1.67³⁷, 1.79^c/1.83^a43, 1.87⁴⁵, 1.88⁴⁸, 2.18⁴⁹, 2.97³⁷,

5.16 (IV_x&y) (¹B_2u/¹B_3u)

5.48 (IVx&y) (¹B_2u/¹B_3u)

5.27³⁵, 5.39³⁷

5.30⁴³

42

1.86 (I_y) (¹B_2u)

2.04 (Iy) (¹B_2u)

1.41⁴⁶, 1.57⁴⁶

—

3.96 (III_x) (¹B_3u)

3.80 (IIx) (¹B_3u)

3.87⁴⁶

—

50

1.72 (I_y) (¹B_2u)

1.98 (I_y) (¹B_2u)

1.66^35,41

1.40⁴⁷, 1.51^c/1.54^a43, 1.60⁴⁸, 1.97⁴⁹

4.97 (V_x&y) (¹B_2u/¹B_3u)

5.12 (IVx&y) (¹B_2u/¹B_3u)

4.80³⁵

5.2⁴³

54

1.63 (I_y) (¹B_2u)

2.09 (Iy) (¹B_2u)

—

—

2.56 (II_x) (¹B_3u)

3.20 (IIx&y) (¹B_2u/¹B_3u)

—

—

56

1.50 (I_y) (¹B_2u)

1.91 (Iy) (¹B_2u)

1.35⁴⁶, 2.01⁴⁶, 2.10⁴⁶,

—

2.79 (II_x&y) (¹B_2u/¹B_3u)

3.35 (IIx&y) (¹B_2u/¹B_3u)

3.21⁴⁶

—