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Table 2 Vertical excitation energy (\( {E}_i^v \) in eV) and oscillator strengths (fi) for all molecules 28 molecules in the Mülheim dataset in the fitted spectral region. The peak of each Gaussian sub-band is redshifted by δi (eV) from \( {E}_i^v \). The width of the sub-band is Γi (eV). Molecules are numbered as in Fig. 2

From: On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

MoleculeMethod\( {E}_i^v \) (eV)fiδi (eV)Γi (eV)
1CC27.16
7.91
0.082
0.381
0.07
0.14
0.192
0.605
2CC26.140.7450.130.403
3CC25.181.2650.100.400
4CC24.531.7780.060.329
5CC26.75
7.09
7.40
0.075
0.031
0.058
0.02
0.19
0.14
0.771
0.294
0.287
6CC25.490.1050.090.460
7CC25.64
6.09
0.018
0.018
0.07
0.18
0.296
0.356
8ADC(2)6.89
7.19
0.078
0.770
0.06
0.15
0.059
0.155
9CC24.790.0800.130.360
10CC26.39
6.43
0.185
0.042
0.10
0.00
0.328
0.749
11CC25.77
5.86
6.28
0.013
0.027
0.189
0.15
0.21
0.21
0.400
0.134
0.309
12CC26.30
6.35
6.44
0.032
0.027
0.153
0.03
0.00
0.14
0.032
0.027
0.153
13CC25.04
5.32
0.005
0.032
0.27
0.05
0.216
0.278
14CC24.18
5.14
0.006
0.085
0.14
0.05
0.213
0.229
15CC24.44
5.52
6.11
0.006
0.030
0.004
0.07
0.11
0.15
0.395
0.262
0.323
16CC23.83
5.39
0.005
0.018
0.08
0.06
0.286
0.359
17CC24.800.0160.060.422
18CC25.240.0560.090.364
19CC26.380.0220.050.128
20CC25.740.0310.080.226
21ADC(2)5.330.5930.140.393
22CC26.13
6.55
6.71
7.23
7.53
0.028
0.021
0.064
0.029
0.337
0.05
0.17
0.01
0.10
0.05
0.349
0.215
0.251
0.241
0.500
23CC25.77
6.36
6.88
7.26
7.60
0.032
0.019
0.019
0.206
0.056
0.00
0.03
0.19
0.09
0.00
0.452
0.239
0.241
0.421
0.240
24CC25.77
6.36
6.76
7.19
7.48
0.026
0.020
0.014
0.189
0.027
0.02
0.08
0.00
0.16
0.00
0.399
0.247
0.259
0.394
0.192
25CC24.68
5.57
0.050
0.137
0.08
0.18
0.412
0.391
26ADC(2)5.10
6.10
6.19
0.205
0.028
0.048
0.18
0.41
0.20
0.418
0.275
0.254
27CC25.34
6.30
0.182
0.068
0.17
0.23
0.344
0.430
28ADC(2)5.13
5.19
0.247
0.059
0.17
0.00
0.357
0.569