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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2021 | H | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | 12S_2 | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | 14R_1_3 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | TS(Ap-G) | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | Ap | 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 | TS(I-K) | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | 10 | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
30-Jan-2021 | 12S_3 | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
30-Jan-2021 | 12S_1 | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - |
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