Gouterman Module
Download PhotochemCAD 3.2 with Gouterman Module
-
"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
| Compound | a2u | a1u | egx | egy | Ecor-y | Ecor-x | EDC-y | ECI-y | |
|---|---|---|---|---|---|---|---|---|---|
| P-C-BC | -5.25 | -5.24 | -2.17 | -2.17 | 0.4 | 0.4 | 0.4 | 0.4 | |
| ZnP-B | -5.25 | -5.24 | -2.17 | -2.17 | 0.4 | 0.4 | 0.4 | 0.4 | |
| H2P-B | -5.37 | -5.23 | -2.3 | -2.3 | 0.3 | 0.4 | 0.4 | 0.4 | |
| ZnC-B | -5.19 | -4.83 | -2.17 | -1.6 | 0.4 | 0.4 | 0.4 | 0.4 | |
| H2C-B | -5.16 | -4.97 | -2.27 | -1.76 | 0.4 | 0.4 | 0.4 | 0.4 | |
| ZnBC-B | -5.12 | -4.35 | -2.22 | -0.76 | 0.4 | 0.4 | 0.4 | 0.4 | |
| H2BC-B | -5.07 | -4.53 | -2.28 | -1 | 0.4 | 0.4 | 0.4 | 0.4 | |
| ZnTPP-B | -5.06 | -5.23 | -2.21 | -2.21 | 0.4 | 0.4 | 0.4 | 0.4 | |
| H2TPP-B | -5.04 | -5.34 | -2.32 | -2.33 | 0.4 | 0.4 | 0.4 | 0.4 | |
| ZnOEP-B | -5.03 | -4.87 | -1.92 | -1.92 | 0.4 | 0.4 | 0.4 | 0.4 | |
| H2OEP-B | -5.01 | -4.99 | -2.04 | -2.04 | 0.4 | 0.4 | 0.4 | 0.4 |