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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | /SPE TS_A1A2_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -2368.2129758; Eh | ||||
3-Oct-2019 | /SPE TS_C3A9_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | - | -3239.1720327; Eh | ||||
3-Oct-2019 | /SPE A5P_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -4653.5354939; Eh | ||||
3-Oct-2019 | /SPE A4_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -4653.5340543; Eh | ||||
3-Oct-2019 | /SPE TS_A7A8_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -4653.5573024; Eh | ||||
3-Oct-2019 | /SPE TS_A4A5P_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -4653.4993174; Eh | ||||
3-Oct-2019 | /SPE TS_A4A5_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -4653.5298911; Eh | ||||
3-Oct-2019 | /SPE TS_B3A4_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -4653.4897114; Eh | ||||
3-Oct-2019 | /SPE TS_A5PA5_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -4653.5200817; Eh | ||||
3-Oct-2019 | /SPE TS_A6A7_SPE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06 | cc-pVTZ | -4653.5392538; Eh |
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