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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_24 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3459.2876475; Eh | |||
![]() | 20-Feb-2023 | PT5_high_30 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -2692.8020227; Eh | |||
![]() | 20-Feb-2023 | PT2_low_10 | Curti, Mariano | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3917.2353439; 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 | PT5_low_18 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -2692.8040325; Eh | |||
![]() | 20-Feb-2023 | PT5_low_26 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -2692.7985946; Eh | |||
![]() | 20-Feb-2023 | PT5_low_11 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -2692.8024644; Eh | |||
![]() | 20-Feb-2023 | PT5_low_4 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -2692.8011798; Eh | |||
![]() | 20-Feb-2023 | SP1_crystal_md7 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.5736938304; Eh | |||
![]() | 20-Feb-2023 | SP3_design_EET | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -2148.0244312; Eh |
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