MO Database Natural
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| Code | # | Type | 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) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N-1 | 1 | C | Mg | Chl a | -6.86 | -6.46 | -1.42 | -0.46 | -5.05 | -4.82 | -2.44 | -1.65 | |
| N-2 | 2 | C | 2H | Phe a | -7.05 | -6.7 | -1.59 | -0.72 | -5.24 | -5.06 | -2.6 | -1.89 | |
| N-3 | 3 | C | Mg | Chl b | -7 | -6.75 | -1.47 | -1.01 | -5.18 | -5.06 | -2.54 | -2.2 | |
| N-4 | 4 | C | 2H | Phe b | -7.19 | -6.96 | -1.65 | -1.24 | -5.38 | -5.29 | -2.71 | -2.4 | |
| N-5 | 5 | C | Mg | Chl d | -6.95 | -6.58 | -1.7 | -0.66 | -5.16 | -4.96 | -2.69 | -1.87 | |
| N-6 | 6 | C | 2H | Phe d | -7.18 | -6.81 | -1.89 | -0.93 | -5.39 | -5.21 | -2.87 | -2.11 | |
| N-7 | 7 | C | Mg | Chl f | -6.97 | -6.65 | -1.79 | -0.61 | -5.18 | -5.02 | -2.77 | -1.83 | |
| N-8 | 8 | C | 2H | Phe f | -7.2 | -6.89 | -1.97 | -0.86 | -5.4 | -5.27 | -2.94 | -2.05 | |
| N-9 | 9 | C | Mg | Chl a2 | -6.89 | -6.52 | -1.46 | -0.62 | -5.08 | -4.87 | -2.48 | -1.81 | |
| N-10 | 10 | C | 2H | Phe a2 | -7.1 | -6.74 | -1.63 | -0.88 | -5.29 | -5.11 | -2.64 | -2.03 | |
| N-11 | 11 | C | Mg | Chl b2 | -7.03 | -6.76 | -1.51 | -1.13 | -5.2 | -5.08 | -2.58 | -2.31 | |
| N-12 | 12 | C | 2H | Phe b2 | -7.23 | -6.98 | -1.68 | -1.36 | -5.41 | -5.31 | -2.74 | -2.5 | |
| N-13 | 13 | C | Mg | Chl d2 (ficitve) | -6.99 | -6.63 | -1.72 | -0.83 | -5.2 | -5.01 | -2.72 | -2.02 | |
| N-14 | 14 | C | 2H | Phe d2 (fictive) | -7.22 | -6.86 | -1.91 | -1.08 | -5.43 | -5.24 | -2.9 | -2.24 | |
| N-15 | 15 | C | Mg | Chl f2 (fictive) | -7.01 | -6.7 | -1.81 | -0.78 | -5.21 | -5.06 | -2.8 | -1.99 | |
| N-16 | 16 | C | 2H | Phe f2 (fictive) | -7.24 | -6.93 | -1.99 | -1.02 | -5.44 | -5.3 | -2.97 | -2.19 | |
| N-17 | 17 | P | Mg | Chl c1 | -6.92 | -6.84 | -1.57 | -1.28 | (-5.16 H) | (-5.26 H-1) | -2.6 | -2.37 | |
| N-18 | 18 | P | 2H | Phe c1 | -7.14 | -7.08 | -1.74 | -1.49 | (-5.37 H) | (-5.48 H-1) | -2.76 | -2.56 | |
| N-19 | 19 | P | Mg | Chl c2 | -6.94 | -6.88 | -1.59 | -1.39 | (-5.20 H) | (-5.29 H-1) | -2.62 | -2.45 | |
| N-20 | 20 | P | 2H | Phe c2 | -7.18 | -7.12 | -1.76 | -1.59 | (-5.40 H) | (-5.51 H-1) | -2.78 | -2.64 | |
| N-21 | 21 | P | Mg | Chl c3 | (-7.00 H) | (-7.03 H-1) | -1.69 | -1.54 | (-5.28 H) | (-5.39 H-1) | -2.72 | -2.6 | |
| N-22 | 22 | P | 2H | Phe c3 | (-7.23 H) | (-7.27 H-1) | -1.88 | -1.73 | (-5.48 H) | (-5.62 H-1) | -2.9 | -2.79 | |
| N-23 | 23 | BC | Mg | BChl a | -6.99 | -6.19 | -1.86 | 0.11 | -5.16 | -4.64 | -2.72 | -1.15 | |
| N-24 | 24 | BC | Mg | BChl a (imidazole) | -6.84 | -6.08 | -1.75 | 0.23 | -5.02 | -4.53 | -2.61 | -1.04 | |
| N-25 | 25 | C | 2H | BPhe a | -7.19 | -6.48 | -2 | -0.24 | -5.37 | -4.92 | -2.88 | -1.48 | |
| N-26 | 26 | C | Mg | BChl b | -6.97 | -6.14 | -1.84 | -0.04 | -5.14 | -4.59 | -2.72 | -1.31 | |
| N-27 | 27 | C | 2H | BPhe b | -7.17 | -6.42 | -1.98 | -0.38 | -5.35 | -4.85 | -2.88 | -1.61 | |
| N-28 | 28 | P | Mg | BChl c | -6.66 | -6.42 | -1.37 | -0.36 | -4.89 | -4.78 | -2.37 | -1.55 | |
| N-29 | 29 | P | 2H | Bphe c | -6.88 | -6.65 | -1.54 | -0.64 | -5.11 | -5.02 | -2.53 | -1.8 | |
| N-30 | 30 | P | Mg | BChl d | -6.84 | -6.5 | -1.37 | -0.4 | -5.02 | -4.84 | -2.39 | -1.6 | |
| N-31 | 31 | P | 2H | BPhe d | -7.05 | -6.75 | -1.55 | -0.67 | -5.24 | -5.09 | -2.56 | -1.85 | |
| N-32 | 32 | P | Mg | BChl e | -6.84 | -6.75 | -1.44 | -0.97 | (-5.05 H) | (-5.07 H-1) | -2.5 | -2.16 | |
| N-33 | 33 | P | 2H | BPhe e | -7.06 | -6.96 | -1.63 | -1.2 | -5.32 | -5.25 | -2.68 | -2.37 | |
| N-34 | 34 | P | Mg | BChl f | -6.99 | -6.79 | -1.43 | -0.97 | -5.16 | -5.09 | -2.5 | -2.17 | |
| N-35 | 35 | P | 2H | BPhe f | -7.19 | -7.01 | -1.61 | -1.2 | -5.38 | -5.32 | -2.68 | -2.37 | |
| N-36 | 36 | BC | Mg | BChl g | -6.93 | -6.03 | -1.59 | 0 | -5.09 | -4.46 | -2.52 | -1.18 | |
| N-37 | 37 | BC | 2H | BPhe g | -7.11 | -6.3 | -1.71 | -0.25 | -5.27 | -4.72 | -2.65 | -1.47 |