MO Database walking ZnC
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| Code | # | # Subs | Sub | 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) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| SE-197 | 1 | 0 | parent | ZnC | -7.03 | -6.52 | -1.13 | -0.43 | -5.19 | -4.83 | -2.17 | -1.6 | |
| 2 | 1 | Me | ZnC-Me2 | -7 | -6.45 | -1.06 | -0.41 | -5.17 | -4.78 | -2.11 | -1.57 | ||
| 3 | 1 | Me | ZnC-Me3 | -7 | -6.47 | -1.05 | -0.41 | -5.16 | -4.78 | -2.11 | -1.58 | ||
| 4 | 1 | Me | ZnC-Me5 | -6.93 | -6.53 | -1.06 | -0.43 | -5.1 | -4.82 | -2.12 | -1.61 | ||
| 5 | 1 | Me | ZnC-Me7 | -6.99 | -9.44 | -1.13 | -0.36 | -5.16 | -4.77 | -2.16 | -1.53 | ||
| 6 | 1 | Me | ZnC-Me8 | -6.99 | -6.44 | -1.13 | -0.37 | -5.16 | -4.77 | -2.16 | -1.53 | ||
| 7 | 1 | Me | ZnC-Me10 | -6.92 | -6.53 | -1.06 | -0.43 | -5.1 | -4.82 | -2.12 | -1.6 | ||
| 8 | 1 | Me | ZnC-Me12 | -7 | -6.47 | -1.05 | -0.41 | -5.16 | -4.78 | -2.11 | -1.57 | ||
| 9 | 1 | Me | ZnC-Me13 | -7.01 | -6.45 | -1.06 | -0.4 | -5.17 | -4.78 | -2.11 | -1.57 | ||
| 10 | 1 | Me | ZnC-Me15 | -6.89 | -6.5 | -1.13 | -0.39 | -5.09 | -4.82 | -2.17 | -1.56 | ||
| 11 | 1 | Me | ZnC-Me20 | -6.9 | -6.51 | -1.14 | -0.4 | -5.09 | -4.83 | -2.18 | -1.57 | ||
| 12 | 1 | V | ZnC-V2 | -7.04 | -6.49 | -1.24 | -0.45 | -5.21 | -4.83 | -2.26 | -1.62 | ||
| 13 | 1 | V | ZnC-V3 | -7.03 | -6.52 | -1.24 | -0.49 | -5.2 | -4.84 | -2.27 | -1.65 | ||
| 14 | 1 | V | ZnC-V5 | -6.94 | -6.54 | -1.15 | -0.51 | -5.12 | -4.85 | -2.19 | -1.67 | ||
| 15 | 1 | V | ZnC-V7 | -7.04 | -6.51 | -1.15 | -0.61 | -5.21 | -4.84 | -2.19 | -1.77 | ||
| 16 | 1 | V | ZnC-V8 | -7.04 | -6.51 | -1.15 | -0.61 | -5.21 | -4.84 | -2.19 | -1.77 | ||
| 17 | 1 | V | ZnC-V10 | -6.92 | -6.52 | -1.2 | -0.49 | -5.11 | -4.84 | -2.23 | -1.65 | ||
| 18 | 1 | V | ZnC-V12 | -7.03 | -6.51 | -1.24 | -0.48 | -5.2 | -4.84 | -2.27 | -1.65 | ||
| 19 | 1 | V | ZnC-V13 | -7.04 | -6.5 | -1.24 | -0.45 | -5.21 | -4.83 | -2.27 | -1.62 | ||
| 20 | 1 | V | ZnC-V15 | -6.92 | -6.52 | -1.16 | -0.46 | -5.11 | -4.84 | -2.2 | -1.62 | ||
| 21 | 1 | V | ZnC-V20 | -6.97 | -6.53 | -1.15 | -0.46 | -5.15 | -4.84 | -2.18 | -1.62 | ||
| 22 | 1 | Ph | ZnC-Ph2 | -7.02 | -6.49 | -1.17 | -0.45 | -5.2 | -4.82 | -2.2 | -1.61 | ||
| 23 | 1 | Ph | ZnC-Ph3 | -7.03 | -6.52 | -1.17 | -0.46 | -5.2 | -4.83 | -2.21 | -1.63 | ||
| SE-413 | 24 | 1 | Ph | ZnC-Ph5 | -6.97 | -6.52 | -1.14 | -0.46 | -5.14 | -4.83 | -2.18 | -1.62 | |
| 25 | 1 | Ph | ZnC-Ph7 | -7.03 | -6.51 | -1.14 | -0.51 | -5.2 | -4.83 | -2.19 | -1.67 | ||
| 26 | 1 | Ph | ZnC-Ph8 | -7.03 | -6.51 | -1.14 | -0.51 | -5.2 | -4.83 | -2.19 | -1.67 | ||
| SE-257 | 27 | 1 | Ph | ZnC-Ph10 | -6.97 | -6.53 | -1.14 | -0.46 | -5.15 | -4.84 | -2.18 | -1.62 | |
| 28 | 1 | Ph | ZnC-Ph12 | -7.03 | -6.52 | -1.17 | -0.46 | -5.19 | -4.84 | -2.21 | -1.63 | ||
| 29 | 1 | Ph | ZnC-Ph13 | -7.03 | -6.49 | -1.17 | -0.45 | -5.2 | -4.82 | -2.21 | -1.61 | ||
| SE-252 | 30 | 1 | Ph | ZnC-Ph15 | -6.99 | -6.52 | -1.15 | -0.44 | -5.17 | -4.84 | -2.18 | -1.6 | |
| SE-414 | 31 | 1 | Ph | ZnC-Ph20 | -7 | -6.54 | -1.16 | -0.45 | -5.17 | -4.85 | -2.2 | -1.61 | |
| SE-418 | 32 | 4 | Ph | ZnC-Ph5,10,15,20 | -6.89 | -6.56 | -1.21 | -0.51 | -5.08 | -4.85 | -2.24 | -1.67 | |
| 33 | 1 | MeEs | ZnC-MeEs2 | -7.11 | -6.67 | -1.39 | -0.5 | -5.28 | -4.99 | -2.42 | -1.69 | ||
| 34 | 1 | MeEs | ZnC-MeEs3 | -7.1 | -6.63 | -1.42 | -0.56 | -5.28 | -4.97 | -2.44 | -1.74 | ||
| 35 | 1 | MeEs | ZnC-MeEs5 | -7.16 | -6.58 | -1.31 | -0.63 | -5.33 | -4.92 | -2.34 | -1.78 | ||
| 36 | 1 | MeEs | ZnC-MeEs7 | -7.13 | -6.7 | -1.17 | -0.79 | -5.29 | -5 | -2.26 | -1.96 | ||
| 37 | 1 | MeEs | ZnC-MeEs8 | -7.13 | -6.7 | -1.17 | -0.79 | -5.29 | -5 | -2.25 | -1.96 | ||
| 38 | 1 | MeEs | ZnC-MeEs10 | -7.16 | -6.58 | -1.31 | -0.63 | -5.33 | -4.92 | -2.34 | -1.78 | ||
| 39 | 1 | MeEs | ZnC-MeEs12 | -7.1 | -6.64 | -1.43 | -0.57 | -5.28 | -4.97 | -2.45 | -1.75 | ||
| 40 | 1 | MeEs | ZnC-MeEs13 | -7.12 | -6.68 | -1.4 | -0.51 | -5.29 | -4.99 | -2.43 | -1.7 | ||
| 41 | 1 | MeEs | ZnC-MeEs15 | -7.22 | -6.65 | -1.28 | -0.54 | -5.36 | -4.95 | -2.33 | -1.73 | ||
| 42 | 1 | MeEs | ZnC-MeEs20 | -7.17 | -6.64 | -1.26 | -0.55 | -5.32 | -4.95 | -2.3 | -1.72 | ||
| 43 | 1 | A | ZnC-A2 | -7.12 | -6.68 | -1.43 | -0.51 | -5.29 | -4.99 | -2.46 | -1.7 | ||
| 44 | 1 | A | ZnC-A3 | -7.12 | -6.65 | -1.47 | -0.59 | -5.3 | -4.98 | -2.49 | -1.77 | ||
| 45 | 1 | A | ZnC-A5 | -7.13 | -6.61 | -1.33 | -0.6 | -5.31 | -4.94 | -2.36 | -1.76 | ||
| 46 | 1 | A | ZnC-A7 | -7.14 | -6.71 | -1.19 | -0.85 | -5.3 | -5.01 | -2.27 | -2.03 | ||
| 47 | 1 | A | ZnC-A8 | -7.14 | -6.71 | -1.18 | -0.85 | -5.3 | -5.01 | -2.27 | -2.03 | ||
| 48 | 1 | A | ZnC-A10 | -7.14 | -6.61 | -1.33 | -0.61 | -5.31 | -4.94 | -2.36 | -1.77 | ||
| SE-309 | 49 | 1 | A | ZnC-A12 | -7.11 | -6.64 | -1.47 | -0.6 | -5.29 | -4.97 | -2.49 | -1.77 | |
| SE-323 | 50 | 1 | A | ZnC-A13 | -7.13 | -6.68 | -1.44 | -0.52 | -5.3 | -5 | -2.47 | -1.71 | |
| 51 | 1 | A | ZnC-A15 | -7.2 | -6.66 | -1.28 | -0.58 | -5.35 | -4.96 | -2.33 | -1.76 | ||
| 52 | 1 | A | ZnC-A20 | -7.16 | -6.66 | -1.29 | -0.55 | -5.32 | -4.97 | -2.33 | -1.73 | ||
| 53 | 1 | E | ZnC-E2 | -7.1 | -6.59 | -1.3 | -0.5 | -5.26 | -4.9 | -2.32 | -1.67 | ||
| 54 | 1 | E | ZnC-E3 | -7.09 | -6.59 | -1.32 | -0.55 | -5.27 | -4.91 | -2.34 | -1.71 | ||
| 55 | 1 | E | ZnC-E5 | -7.02 | -6.59 | -1.35 | -0.64 | -5.2 | -4.91 | -2.35 | -1.78 | ||
| 56 | 1 | E | ZnC-E7 | -7.11 | -6.61 | -1.19 | -0.67 | -5.27 | -4.92 | -2.25 | -1.82 | ||
| 57 | 1 | E | ZnC-E8 | 7.11 | -6.61 | -1.19 | -0.68 | -5.27 | -4.92 | -2.25 | -1.82 | ||
| 58 | 1 | E | ZnC-E10 | -7.02 | -6.59 | -1.35 | -0.64 | -5.2 | -4.91 | -2.35 | -1.79 | ||
| 59 | 1 | E | ZnC-E12 | -7.09 | -6.58 | -1.32 | -0.54 | -5.26 | -4.91 | -2.33 | -1.7 | ||
| 60 | 1 | E | ZnC-E13 | -7.1 | -6.59 | -1.31 | -0.5 | -5.27 | -4.91 | -2.33 | -1.67 | ||
| 61 | 1 | E | ZnC-E15 | -7.03 | -6.64 | -1.29 | -0.53 | -5.2 | -4.94 | -2.32 | -1.71 | ||
| 62 | 1 | E | ZnC-E20 | -7.04 | -6.64 | -1.28 | -0.55 | -5.21 | -4.94 | -2.32 | -1.72 | ||
| SE-290A | 63 | 2 | E | ZnC-E3,13 | -7.17 | -6.65 | -1.49 | -0.62 | -5.34 | -4.98 | -2.48 | -1.79 | |
| 64 | 1 | PhE | ZnC-PhE2 | -7.08 | -6.53 | -1.32 | -0.49 | -5.25 | -4.86 | -2.35 | -1.66 | ||
| 65 | 1 | PhE | ZnC-PhE3 | -7.06 | -6.54 | -1.34 | -0.55 | -5.24 | -4.87 | -2.35 | -1.72 | ||
| 66 | 1 | PhE | ZnC-PhE5 | -6.86 | -6.57 | -1.38 | -0.65 | -5.06 | -4.89 | -2.38 | -1.8 | ||
| 67 | 1 | PhE | ZnC-PhE7 | -7.08 | -6.54 | -1.19 | -0.72 | -5.25 | -4.86 | -2.24 | -1.88 | ||
| 68 | 1 | PhE | ZnC-PhE8 | -7.09 | -6.54 | -1.19 | -0.73 | -5.25 | -4.86 | -2.24 | -1.88 | ||
| 69 | 1 | PhE | ZnC-PhE10 | -6.86 | -6.57 | -1.37 | -0.65 | -5.06 | -4.89 | -2.37 | -1.81 | ||
| 70 | 1 | PhE | ZnC-PhE12 | -7.06 | -6.54 | -1.33 | -0.56 | -5.24 | -4.87 | -2.35 | -1.72 | ||
| 71 | 1 | PhE | ZnC-PhE13 | -7.08 | -6.53 | -1.33 | -0.49 | -5.25 | -4.86 | -2.35 | -1.66 | ||
| 72 | 1 | PhE | ZnC-PhE15 | -6.86 | -6.61 | -1.31 | -0.54 | -5.06 | -4.91 | -2.34 | -1.71 | ||
| 73 | 1 | PhE | ZnC-PhE20 | -6.86 | -6.62 | -1.3 | -0.56 | -5.06 | -4.92 | -2.33 | -1.73 | ||
| 74 | 2 | PhE | ZnC-PhE5,10 | -6.74 | -6.62 | -1.49 | -0.99 | -4.98 | -4.94 | -2.47 | -2.1 | ||
| 75 | 2 | PhE | ZnC-PhE5,15 | -6.76 | -6.65 | -1.55 | -0.7 | -5.01 | -4.95 | -2.53 | -1.87 | ||
| 76 | 2 | PhE | ZnC-PhE15,20 | -6.76 | -6.71 | -1.44 | -0.71 | (-4.98 H) | (-5.01 H-1) | -2.46 | -1.88 | ||
| 77 | 3 | PhE | ZnC-PhE5,10,20 | (-6.65 H) | (-6.72 H-1) | -1.64 | -1.06 | (-4.93 H) | (-5.02 H-1) | -2.6 | -2.17 | ||
| 78 | 3 | PhE | ZnC-PhE5,15,20 | (-6.67 H) | (-6.75 H-1) | -1.66 | -0.86 | (-4.94 H) | (-5.04 H-1) | -2.63 | -2.02 | ||
| 79 | 4 | PhE | ZnC-PhE5,10,15,20 | (-6.60 H) | (-6.78 H-1) | -1.77 | -1.13 | (-4.89 H) | (-5.08 H-1) | -2.71 | -2.24 | ||
| SE-430 | 80 | 1 | Fm | ZnC-Fm2 | -6.78 | -6.6 | -1.49 | -0.55 | -5.35 | -5.06 | -2.53 | -1.75 | |
| SE-431 | 81 | 1 | Fm | ZnC-Fm3 | -7.16 | -6.7 | -1.55 | -0.66 | -5.35 | -5.04 | -2.57 | -1.84 | |
| 82 | 1 | Fm | ZnC-Fm5 | -7.3 | -6.65 | -1.61 | -0.81 | -5.49 | -5 | -2.62 | -1.97 | ||
| 83 | 1 | Fm | ZnC-Fm7 | -7.19 | -6.77 | -1.25 | -0.92 | -5.35 | -5.07 | -2.34 | -2.1 | ||
| 84 | 1 | Fm | ZnC-Fm8 | -7.19 | -6.77 | -1.24 | -0.92 | -5.35 | -5.07 | -2.33 | -2.11 | ||
| 85 | 1 | Fm | ZnC-Fm10 | -7.3 | -6.65 | -1.6 | -0.82 | -5.49 | -5 | -2.61 | -1.97 | ||
| 86 | 1 | Fm | ZnC-Fm12 | -7.16 | -6.69 | -1.55 | -0.66 | -5.34 | -5.03 | -2.57 | -1.84 | ||
| 87 | 1 | Fm | ZnC-Fm13 | -7.18 | -6.74 | -1.5 | -0.56 | -5.35 | -5.06 | -2.53 | -1.75 | ||
| 88 | 1 | Fm | ZnC-Fm15 | -7.4 | -6.77 | -1.48 | -0.61 | -5.54 | -5.06 | -2.53 | -1.83 | ||
| 89 | 1 | Fm | ZnC-Fm20 | -7.38 | -6.76 | -1.46 | -0.63 | -5.52 | -5.05 | -2.51 | -1.84 | ||
| 90 | 2 | Fm | ZnC-Fm5,10 | -7.53 | -6.76 | -1.81 | -1.43 | -5.74 | -5.15 | -2.82 | -2.54 | ||
| 91 | 2 | Fm | ZnC-Fm5,15 | -7.61 | -6.87 | -1.94 | -0.95 | -5.78 | -5.21 | -2.95 | -2.14 | ||
| 92 | 2 | Fm | ZnC-Fm5,20 | -7.59 | -6.87 | -1.88 | -1.03 | -5.76 | -5.2 | -2.91 | -2.23 | ||
| 93 | 2 | Fm | ZnC-Fm10,15 | -7.61 | -6.86 | -1.89 | -1.05 | -5.78 | -5.2 | -2.91 | -2.23 | ||
| 94 | 2 | Fm | ZnC-Fm10,20 | -7.6 | -6.86 | -1.95 | -0.93 | -5.77 | -5.2 | -2.96 | -2.13 | ||
| 95 | 2 | Fm | ZnC-Fm15,20 | -7.69 | -6.98 | -1.66 | -0.95 | -5.81 | -5.26 | -2.74 | -2.2 | ||
| 96 | 3 | Fm | ZnC-Fm5,10,15 | -7.81 | -6.97 | -2.15 | -1.56 | -6 | -5.35 | -3.15 | -2.71 | ||
| 97 | 3 | Fm | ZnC-Fm5,10,20 | -7.8 | -6.97 | -2.15 | -1.55 | -5.99 | -5.34 | -3.16 | -2.71 | ||
| 98 | 3 | Fm | ZnC-Fm5,15,20 | -7.88 | -7.09 | -2.12 | -1.23 | -6.02 | -5.4 | -3.16 | -2.46 | ||
| 99 | 3 | Fm | ZnC-Fm10,15,20 | -7.89 | -7.07 | -2.14 | -1.22 | -6.03 | -5.39 | -3.17 | -2.45 | ||
| 100 | 4 | Fm | ZnC-Fm5,10,15,20 | -8.07 | -7.19 | -2.38 | -1.72 | -6.23 | -5.53 | -3.4 | -2.9 | ||
| 101 | 2 | Fm | ZnC-Fm2,3 | -7.31 | -6.94 | -1.96 | -0.75 | -5.49 | -5.26 | -2.98 | -1.97 | ||
| 102 | 4 | Fm | ZnC-Fm2,3,12,13 | -7.5 | -7.2 | -2.6 | (-0.49&-1.30) | -5.72 | -5.58 | -3.55 | (-1.89&-2.59 |