Low-Lying (<1.860 Ev) Vertical Electronic Excitation Energies Calculated with TD-DFT

Low-lying (<1.860 eV) vertical electronic excitation energies calculated with TD-DFT at B3PW91/6-31G(d) level

No.a / species / Electronic excited state, energy and quantum weight
Excited state / εib (eV) / gic
13 / NHCl(C∞v,4Σ) / 4Π
4Π / 1.5561
1.5561 / 8
8
15 / BCl2N(C2v,3A2) / 3B1 / 1.7603 / 3
16 / BCl2NH(Cs,2A") / 2A" / 1.8340 / 2
17 / BCl2NH(Cs,4A") / 4A" / 1.8172 / 4
19 / BCl2NH2(C1,3A) / 3A / 1.8026 / 3
20 / BCl2NCl(C1,2A) / 2A / 1.1651 / 2
21 / BCl2NCl(C2v,4A2) / 4A2
4A1 / 1.5570
1.8007 / 4
4
23 / BCl2NClH(C1,3A) / 3A
3A / 1.7793
1.8346 / 3
3
25 / BCl2NCl2(C1,3A) / 3A
3A
3A / 1.4268
1.6136
1.7535 / 3
3
3
27 / BClHN(Cs,3A") / 3A" / 1.4806 / 3
29 / BClHNH(C1,4A) / 4A / 1.8092 / 4
32 / BClN(C∞v,2Π) / 2Π
2Π / 0.0132
1.4781 / 4
4
35 / BClNH(C1,3A) / 3A / 1.1703 / 3
38 / BClHNCl(C1,2A) / 2A / 1.1108 / 2
39 / BClHNCl(Cs,4A") / 4A"
4A' / 1.4541
1.7321 / 4
4
41 / BClHNClH(C1,3A) / 3A
3A / 1.7217
1.7495 / 3
3
43 / BClNCl(Cs,3A") / 3A" / 0.6321 / 3
44 / BClNClH(Cs,2A") / 2A" / 1.8340 / 2
45 / BClNClH(C1,4A) / 4A
4A / 1.1794
1.6024 / 4
4
47 / BClHNCl2(C1,3A) / 3A
3A
3A / 1.3153
1.5373
1.8510 / 3
3
3
49 / BClNCl2(Cs,4A") / 4A"
4A'
4A' / 1.1949
1.4584
1.7125 / 4
4
4
50 / BH2N(C2v,3A2) / 3B1 / 1.3104 / 3
55 / BHN(C∞v, 2Π) / 2Σ
2Σ / 0.0155
1.1627 / 2
2
56 / BHN(C1,4A) / 4A" / 1.5846 / 4
58 / BHNH(C1,3A) / 3A / 0.9187 / 3
62 / BN(C∞v,3Π) / 3Σ
3Σ / 0.0184
1.5864 / 3
3
64 / BNH(Cs,4A") / 4A"
4A" / 0.1772
1.0857 / 4
4
65 / BNH2(C2v,1A1) / 3B2 / 0.7558 / 3
66 / BNH2(C2v,3B1) / 3A2 / 1.8284 / 3
67 / BH2NCl(Cs,2A') / 2A" / 1.3115 / 2
68 / BH2NCl(Cs,4A") / 4A"
4A' / 1.3287
1.6738 / 4
4
70 / BH2NClH(C1,3A) / 3A / 1.7703 / 3
72 / BHNCl(Cs,3A") / 3A" / 0.6389 / 3
74 / BHNClH(C1,4A) / 4A
4A / 1.2447
1.6177 / 4
4
78 / BNClH(C1,3A) / 3A / 1.1703 / 3
80 / BH2NCl2(C1,3A) / 3A / 1.5523 / 3
81 / BHNCl2(C1,2A) / 2A / 1.1397 / 2
82 / BHNCl2(Cs,4A") / 4A"
4A"
4A' / 0.6319
0.8142
1.1057 / 4
4
4
83 / BNCl2(C2v,1A1) / 3B2 / 0.6575 / 3

aThe numbering of the molecules is the same as that in Fig.1. The species with excitation energy higher than 1.860 eV are not listed in this table and will be neglected in the partition function calculations.

bεi is the energy of the i-th state.

cgi is the quantum weight of the state.