MO Database Standard
| Code | # | # Subs | Metal | Compound Name | Structure & MO Image |
wB97XD a2u(π) -like HOMO-1 (eV) |
wB97XD a1u(π) -like HOMO-1 (eV) |
wB97XD egx(π*) -like LUMO (eV) |
wB97XD egy(π*) -like LUMO+1 (eV) |
B3LYP a2u(π) -like HOMO-1 (eV) |
B3LYP a1u(π) -like HOMO-1 (eV) |
B3LYP egx(π*) -like LUMO (eV) |
B3LYP egy(π*) -like LUMO+1 (eV) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| SE-350 | 1 | 0 | 2H | H2P (SE-350) | (-7.01 H) | (-7.06 H-1) | -1.28 | -1.28 | (-5.23 H) | (-5.37 H-1) | -2.30 | -2.30 | |
| SE-362 | 2 | 0 | Zn | ZnP (SE-362) | -6.99 | -6.93 | -1.13 | -1.13 | (-5.24 H) | (-5.25 H-1) | -2.17 | -2.17 | |
| SE-211 | 3 | 1 | 2H | H2C (SE-211) | -6.99 | -6.63 | -1.26 | -0.64 | -5.16 | -4.97 | -2.27 | -1.76 | |
| SE-197 | 4 | 1 | Zn | ZnC (SE-197) | -7.03 | -6.52 | -1.13 | -0.43 | -5.19 | -4.83 | -2.17 | -1.60 | |
| B-40 | 5 | 2 | 2H | H2BC (B-40) | -6.90 | -6.11 | -1.38 | 0.18 | -5.07 | -4.53 | -2.28 | -1.00 | |
| B-93 | 6 | 2 | Zn | ZnBC (B-93) | -6.95 | -5.92 | -1.32 | 0.45 | -5.12 | -4.35 | -2.22 | -0.76 | |
| P-12 | 7 | 4 | 2H | H2TPP | (-6.76 H) | (-7.04 H-1) | -1.33 | -1.33 | (-5.04 H) | (-5.34 H-1) | -2.33 | -2.32 | |
| P-13 | 8 | 4 | Zn | ZnTPP | (-6.76 H) | (-6.92 H-1) | (-1.19 L+1) | (-1.20 L) | (-5.06 H) | (-5.23 H-1) | -2.21 | -2.21 | |
| P-17 | 9 | 8 | 2H | H2OEP | -6.76 | -6.59 | -0.98 | -0.97 | -5.01 | -4.99 | -2.04 | -2.04 | |
| P-18 | 10 | 8 | Zn | ZnOEP | -6.75 | -6.47 | -0.84 | -0.84 | -5.03 | -4.87 | -1.92 | -1.92 |
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"GOUTERMAN - A Module for Simulations of Tetrapyrrole Optical Spectra,"
Du, H.; Taniguchi, M.; Diers, J. R.; Kirmaier, C.; Bocian, D. F.; Lindsey, J. S.; Holten, D. Photochem. Photobiol. 2025, XX, in press.
DOI: 10.1111/php.14057 -
"Database of frontier molecular orbitals for diverse tetrapyrrole macrocycles,"
Diers, J. R.; Taniguchi, M.; Du, H.; Kirmaier, C.; Lindsey, J. S.; Holten, D.; Bocian, D. F. J. Porphyrins Phthalocyanines 2025, 29, in press.
DOI: 10.1142/S1088424625500488