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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2021 | TS(G-H) | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | H | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
19-May-2021 | L | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | I | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | Pinto_1984_12_high_d3bj_et_up | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | TS(A-B) | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | TS(C-D) | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | B | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
15-Jun-2021 | 6a | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | ||||
15-Jun-2021 | 14 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - |
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