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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 ethylene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -78.5070800333; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 propene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -117.790504556; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru20_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2135.87050352; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru21_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2450.05075419; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru9_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2057.31443748; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru20_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2450.07431848; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru9_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2371.51887841; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -924.612070000; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -1238.81575958; Eh |
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