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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Oct-2020 | RC_C70_alpha_bis | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -3852.4305165; Eh | ||||
22-Oct-2020 | TS_C70_beta | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -3852.4041852; Eh | ||||
22-Oct-2020 | RC_C60 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -3471.3052608; Eh | ||||
22-Oct-2020 | C60 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -2286.1876382; Eh | ||||
22-Oct-2020 | PRODUCT_C70_alpha_bis | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -3852.4775485; Eh | ||||
22-Oct-2020 | PRODUCT_C60 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -3471.3511626; Eh | ||||
22-Oct-2020 | TS_C60 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -3471.279508; Eh | ||||
22-Oct-2020 | C70 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -2667.3123052; Eh | ||||
13-Sep-2021 | da-exo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(D,P) | -573.531291; Eh | ||||
23-Jun-2020 | TS4B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.6579274; Eh |
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