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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Feb-2023 | PT11_high_9 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3459.278028; Eh | ||||
20-Feb-2023 | PT11_high_10 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3459.29288; Eh | ||||
20-Feb-2023 | PT11_high_11 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3459.3357609; Eh | ||||
20-Feb-2023 | PT11_high_8 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3459.2834965; Eh | ||||
20-Feb-2023 | PT11_high_6 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3459.3121919; Eh | ||||
20-Feb-2023 | PT13_low_15 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3316.6527147; Eh | ||||
20-Feb-2023 | PT13_low_10 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3316.6543222; Eh | ||||
20-Feb-2023 | PT13_low_12 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3316.6489325; Eh | ||||
20-Feb-2023 | PT13_low_16 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3316.6496612; Eh | ||||
20-Feb-2023 | PT13_low_17 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3316.6366056; Eh |
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