MO Database Bacteriochlorins
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| Code | # | # Subs | Metal | Compound Name | Structure & MO Image | wB97XD a2u(p)-like HOMO-1 (eV) | wB97XD a1u(p)-like HOMO (eV) | wB97XD egx(p*)-like LUMO (eV) | wB97XD egy(p*)-like LUMO+1 (eV) | B3LYP a2u(p)-like HOMO-1 (eV) | B3LYP a1u(p)-like HOMO (eV) | B3LYP egx(p*)-like LUMO (eV) | B3LYP egy(p*)-like LUMO+1 (eV) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| B-40AF | 1 | 0 | 2H | H2BC-0 | -6.92 | -6.09 | -1.4 | 0.19 | -5.09 | -4.51 | -2.29 | -1 | |
| B-93AF | 2 | 0 | Zn | ZnBC-0 | -6.97 | -5.89 | -1.32 | 0.47 | -5.13 | -4.33 | -2.22 | -0.75 | |
| B-40 | 3 | 2 | 2H | H2BC | -6.9 | -6.11 | -1.38 | 0.18 | -5.07 | -4.53 | -2.28 | -1 | |
| B-93 | 4 | 2 | Zn | ZnBC | -6.95 | -5.92 | -1.32 | 0.45 | -5.12 | -4.35 | -2.22 | -0.76 | |
| B-94 | 5 | 2 | Cu | CuBC | -7.08 | -5.92 | -1.38 | 0.47 | -5.23 | -4.35 | -2.29 | -0.76 | |
| B-42 | 6 | 3 | 2H | H2BC-Fm3 | -7.1 | -6.37 | -1.71 | -0.07 | -5.26 | -4.78 | -2.63 | -1.32 | |
| B-56 | 7 | 3 | 2H | H2BC-MeO5 | -6.82 | -6.16 | -1.39 | 0.18 | -5 | -4.56 | -2.3 | -1.01 | |
| B-1T1F | 8 | 3 | 2H | H2BC-T2 | -6.87 | -6.08 | -1.4 | 0.16 | -5.06 | -4.51 | -2.3 | -1.03 | |
| B-4T1F | 9 | 3 | Zn | ZnBC-T2 | -6.93 | -5.89 | -1.34 | 0.43 | -5.11 | -4.34 | -2.25 | -0.79 | |
| B-5T1F | 10 | 3 | In | InBC-T2 | -7.25 | -6.2 | -1.75 | 0.05 | -5.44 | -4.68 | -2.67 | -1.19 | |
| B-8T1F | 11 | 3 | Cu | CuBC-T2 | -7.07 | -5.89 | -1.41 | 0.44 | -5.23 | -4.34 | -2.32 | -0.8 | |
| B-9T1F | 12 | 3 | Pd | PdBC-T2 | -7.13 | -6.01 | -1.39 | 0.47 | -5.31 | -4.46 | -2.34 | -0.82 | |
| B-1 | 13 | 4 | 2H | H2BC-T2,12 | -6.86 | -6.05 | -1.43 | 0.14 | -5.05 | -4.49 | -2.32 | -1.06 | |
| B-4 | 14 | 4 | Zn | ZnBC-T2,12 | -6.92 | -5.86 | -1.37 | 0.42 | -5.11 | -4.32 | -2.27 | -0.81 | |
| B-5 | 15 | 4 | In | InBC-T2,12 | -7.22 | -6.17 | -1.76 | 0.05 | -5.42 | -4.65 | -2.67 | -1.2 | |
| B-8 | 16 | 4 | Cu | CuBC-T2,12 | -7.06 | -5.87 | -1.46 | 0.42 | -5.23 | -4.33 | -2.36 | -0.83 | |
| B-9 | 17 | 4 | Pd | PdBC-T2,12 | -7.12 | -5.98 | -1.42 | 0.45 | -5.31 | -4.44 | -2.36 | -0.84 | |
| B-12 | 18 | 4 | 2H | H2BC-M3,13 | -6.87 | -6.06 | -1.35 | 0.19 | -5.07 | -4.5 | -2.27 | -1.02 | |
| B-13 | 19 | 4 | 2H | H2BC-PhE3,13 | -6.99 | -6.16 | -1.73 | -0.02 | -5.18 | -4.61 | -2.59 | -1.24 | |
| B-14 | 20 | 4 | 2H | H2BC-A3,13 | -7.11 | -6.42 | -1.96 | -0.12 | -5.3 | -4.86 | -2.83 | -1.35 | |
| B-41 | 21 | 4 | 2H | H2BC-Ph,3,13 | -6.9 | -6.09 | -1.47 | 0.11 | -5.09 | -4.53 | -2.36 | -1.09 | |
| B-43 | 22 | 4 | 2H | H2BC-CN3,13 | -7.41 | -6.71 | -2.19 | -0.35 | -5.61 | -5.15 | -3.06 | -1.58 | |
| B-45 | 23 | 4 | Zn | ZnB-CN3,13 | -7.47 | -6.54 | -2.13 | -0.06 | -5.65 | -4.99 | -3 | -1.32 | |
| B-46 | 24 | 4 | Pd | PdBC-CN3,13 | -7.66 | -6.67 | -2.19 | 0.04 | -5.85 | -5.12 | -3.1 | -1.35 | |
| B-57 | 25 | 4 | 2H | H2BC-MeO5,15 | -6.73 | -6.19 | -1.41 | 0.17 | -4.93 | -4.59 | -2.31 | -1.03 | |
| B-61 | 26 | 4 | 2H | H2BC-V3,13 | -6.92 | -6.1 | -1.59 | 0.12 | -5.11 | -4.55 | -2.47 | -1.08 | |
| B-62 | 27 | 4 | 2H | H2BC-Fm3,13 | -7.22 | -6.53 | -2.09 | -0.26 | -5.42 | -4.97 | -2.96 | -1.5 | |
| B-179 | 28 | 4 | 2H | H2BC-EtEs2,12 | -7.07 | -6.39 | -1.87 | -0.06 | -5.27 | -4.82 | -2.74 | -1.29 | |
| B-2T1F | 29 | 4 | 2H | H2BC-T2MeO5 | -6.79 | -6.12 | -1.42 | 0.16 | -4.99 | -4.54 | -2.31 | -1.04 | |
| B-3T1F | 30 | 4 | In | InBC-T2MeO5 | -7.15 | -6.25 | -1.77 | 0.05 | -5.35 | -4.71 | -2.68 | -1.2 | |
| B-2 | 31 | 5 | 2H | H2BC-T2,12MeO5 | -6.78 | -6.09 | -1.44 | 0.14 | -4.98 | -4.52 | -2.33 | -1.06 | |
| B-3 | 32 | 5 | In | InBC-T2,12MeO5 | -7.14 | -6.21 | -1.78 | 0.05 | -5.34 | -4.68 | -2.69 | -1.21 | |
| B-51 | 33 | 5 | 2H | H2BC-EtEs3,13MeO5 | -6.97 | -6.42 | -1.84 | -0.07 | -5.17 | -4.84 | -2.72 | -1.3 | |
| B-55 | 34 | 5 | 2H | H2BC-Py3.13MeO5 | -7.01 | -6.35 | -1.71 | -0.09 | -5.21 | -4.78 | -2.61 | -1.32 | |
| B-66 | 35 | 5 | 2H | H2BC-A3,13MeO5 | -7.05 | -6.45 | -1.85 | -0.14 | -5.24 | -4.87 | -2.74 | -1.36 | |
| B-6 | 36 | 6 | 2H | H2BC-T2,12MeO5PhE15 | -6.64 | -6.18 | -1.63 | -0.05 | -4.88 | -4.61 | -2.5 | -1.28 | |
| B-11 | 37 | 6 | 2H | H2BC-T2,12EtEs3,13 | -7.15 | -6.36 | -1.84 | -0.14 | -5.33 | -4.8 | -2.7 | -1.35 | |
| B-78 | 38 | 6 | 2H | H2BC-Me2,12EtEs3,13 | -7 | -6.25 | -1.76 | 0.02 | -5.18 | -4.7 | -2.64 | -1.2 | |
| B-96 | 39 | 6 | Zn | ZnBC-Et2,12 EtEs3,13 | -7.06 | -6.06 | -1.69 | 0.3 | -5.24 | -4.53 | -2.58 | -0.96 | |
| B-167 | 40 | 6 | 2H | H2BC-Me2,3,12,13 | -6.79 | -5.84 | -1.15 | 0.22 | -4.97 | -4.3 | -2.08 | -0.95 | |
| B-168 | 41 | 6 | Cu | CuBC-Me2,3,12,13 | -6.99 | -5.66 | -1.17 | 0.5 | -5.15 | -4.14 | -2.12 | -0.72 | |
| B-169 | 42 | 6 | 2H | H2BC-MeEs2,3,12,13 | -7.21 | -6.6 | -2.19 | -0.19 | -5.41 | -5.03 | -3.03 | -1.43 | |
| B-169AF | 43 | 6 | 2H | H2BC-CH2MeEs2,3,12,13 | -6.95 | -6.14 | -1.5 | 0.07 | -5.14 | -4.57 | -2.4 | -1.12 | |
| B-180 | 44 | 6 | 2H | H2BC-EtEs2,12Et5,15 | -6.84 | -6.35 | -1.82 | 0.01 | -5.08 | -4.79 | -2.7 | -1.24 | |
| B-50 | 45 | 7 | 2H | H2BC-Et2,12EtEs3,13MeO5 | -6.91 | -6.26 | -1.63 | 0.02 | -5.11 | -4.69 | -2.53 | -1.2 | |
| B-52 | 46 | 7 | 2H | H2BC-Me2,12EtEs3,13MeO5 | -6.92 | -6.27 | -1.63 | 0.01 | -5.11 | -4.69 | -2.53 | -1.21 | |
| B-54 | 47 | 7 | 2H | H2BC-EtEs2,3,12,13MeO5 | -7.08 | -6.59 | -2.12 | -0.16 | -5.29 | -5.01 | -2.97 | -1.42 | |
| B-67 | 48 | 7 | 2H | H2BC-Me2,12A3,13MeO5 | -6.98 | -6.31 | -1.71 | -0.08 | -5.17 | -4.74 | -2.62 | -1.3 | |
| B-84 | 49 | 7 | Zn | ZnBC-M2,12EtEs3,13MeO5 | -7.02 | -6.16 | -1.66 | 0.26 | -5.22 | -4.6 | -2.57 | -1.01 | |
| B-86 | 50 | 7 | Cu | CuBC-M2,12EEs3,13MeO5 | -7.14 | -6.17 | -1.73 | 0.27 | -5.33 | -4.61 | -2.64 | -1.01 | |
| B-87 | 51 | 7 | Pd | PdBC-M2,12EtEs3,15MeO5 | -7.19 | -6.28 | -1.71 | 0.29 | -5.39 | -4.73 | -2.64 | -1.03 | |
| B-88 | 52 | 7 | 2H | H2BC-M2,12EtEs3,13MeO5 | -6.93 | -6.32 | -1.68 | 0 | -5.14 | -4.75 | -2.59 | -1.24 | |
| B-92 | 53 | 7 | Zn | ZnBC-EtEs2,3,12,13MeO5 | -7.22 | -6.47 | -2.11 | 0.06 | -5.41 | -4.9 | -2.96 | -1.21 | |
| B-112 | 54 | 7 | Mg | MgBC-EtEs2,3,12,13MeO5 | -6.89 | -6.31 | -1.98 | 0.24 | -5.09 | -4.75 | -2.82 | -1.06 | |
| B-181 | 55 | An | 2H | Benz-BC | -6.96 | -6.36 | -2.35 | -0.32 | -5.2 | -4.77 | -3.16 | -1.57 | |
| B-183 | 56 | An | 2H | Phen-BC | -6.81 | -5.99 | -2.23 | -0.27 | -5.06 | -4.5 | -2.98 | -1.59 | |
| B-209 | 57 | An | 2H | Phen2,1BC | -6.97 | -6.31 | -2.48 | -0.39 | -5.21 | -4.67 | -3.28 | -1.65 | |
| B-63 | 58 | Im | 2H | H2BC-Im13-15-MeO15Et2,12EtEs3,13 | -7.28 | -6.52 | -2.04 | -0.29 | -5.47 | -4.95 | -2.94 | -1.55 | |
| B-64 | 59 | Im | 2H | H2BC-Im13-15-Et2,12EtEs3,13 | -7.36 | -6.47 | -2.17 | -0.27 | -5.55 | -4.93 | -3.04 | -1.54 | |
| B-74 | 60 | Im | 2H | H2BC-Im3-5Im13-15Et2,12 | -7.69 | -6.65 | -2.59 | -0.51 | -5.89 | -5.15 | -3.42 | -1.78 | |
| B-75 | 61 | Im | Zn | ZnBC-Im3-5Im13-15Et2,12 | -7.71 | -6.48 | -2.48 | -0.34 | -5.9 | -4.99 | -3.32 | -1.64 | |
| B-97 | 62 | Im | Zn | ZnBC-Et2,12EtEs3,13Im13-15 | -7.4 | -6.29 | -2.07 | -0.07 | -5.58 | -4.77 | -2.95 | -1.39 | |
| B-132 | 63 | Im | 2H | H2BC-bIm2-3 Im12-13MeO5 | -7.34 | -6.88 | -2.55 | -0.46 | -5.56 | -5.32 | -3.4 | -1.71 | |
| B-133 | 64 | Im | Zn | ZnBC-bIm2-3 Im12-13MeO5 | -7.39 | -6.73 | -2.5 | -0.16 | -5.61 | -5.18 | -3.34 | -1.44 | |
| B-74AF | 65 | Im | 2H | H2BC-Im3-5Im13-15 | -7.69 | -6.65 | -2.59 | -0.51 | -5.89 | -5.15 | -3.42 | -1.78 | |
| B-75AF | 66 | Im | Zn | ZnBC-Im3-5Im13-15 | -7.77 | -6.64 | -2.61 | -0.39 | -5.96 | -5.12 | -3.43 | -1.7 | |
| B-97AF | 67 | Im | Zn | ZnBC-Im13-15 | -7.42 | -6.37 | -1.95 | -0.06 | -5.57 | -4.79 | -2.86 | -1.37 | |
| B-97BF | 68 | Im | 2H | H2BC-Im13-15 | -7.38 | -6.56 | -2.03 | -0.26 | -5.55 | -4.96 | -2.94 | -1.53 | |
| B-65 | 69 | Oxo | 2H | H2BC-OP13-15A3MeO5 | -6.98 | -6.41 | -1.75 | -0.09 | -5.18 | -4.82 | -2.66 | -1.32 | |
| B-173 | 70 | Oxo | 2H | H2BC-O17 | -7.14 | -6.52 | -1.56 | -0.54 | -5.31 | -4.9 | -2.52 | -1.73 | |
| B-174 | 71 | Oxo | 2H | H2BC-O7,17 | -7.33 | -6.86 | -1.83 | -1 | -5.52 | -5.24 | -2.79 | -2.13 | |
| SE-367 | 72 | Oxo | 2H | H2BC-T2,12O7 | -7.09 | -6.42 | -1.58 | -0.53 | -5.27 | -4.82 | -2.53 | -1.72 | |
| SE-368 | 73 | Oxo | 2H | H2BC-T2,12O7,17 | -7.28 | -6.74 | -1.83 | -0.98 | -5.47 | -5.13 | -2.77 | -2.11 |