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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jun-2022 | /td-DFT 4x4-3L-3x3-ABA | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD; TD-FC | 6-31G(D,P) GEN | -4142.5102036; Eh | |||
| 8-Jun-2022 | /td-DFT 4x4-3L-ABA | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD; TD-FC | 6-31G(D,P) GEN | -5518.9928939; Eh | |||
| 8-Jun-2022 | /td-DFT 4x4-4L-ABAB | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD; TD-FC | 6-31G(D,P) GEN | -7358.6949552; Eh | |||
| 8-Jun-2022 | /td_DFT 4x4-3L-ABA | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD; TD-FC | 6-31G(D,P) GEN | -5518.9928939; Eh | |||
| 8-Jun-2022 | /td_DFT 4x4-4L-ABAB | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD; TD-FC | 6-31G(D,P) GEN | -7358.6949552; Eh | |||
| 20-Feb-2023 | PT2_low_3 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3917.2349477; Eh | |||
| 20-Feb-2023 | PT2_low_1 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3917.2423808; Eh | |||
| 20-Feb-2023 | PT2_low_2 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3917.2379934; Eh | |||
| 20-Feb-2023 | PT2_low_7 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3917.2451386; Eh | |||
| 20-Feb-2023 | PT5_high_6 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -2692.7863101; Eh |
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