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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Jun-2019 | /OPTFREQ TS_A53AA_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | - | -1530.97978042; Eh | ||||
21-May-2019 | TS_A3A4P_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.4337095; Eh | ||||
21-May-2019 | A5P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5625529; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A53AA_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | - | -1530.99018686; Eh | ||||
21-May-2019 | TS_A2A3PP_EXO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.4255626; Eh | ||||
3-Oct-2019 | TS_56f_CONCERTED | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | - | -2785.22952927; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A4PA5P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4020.16108755; Eh | ||||
12-Jun-2019 | /SPE TS_A3PPA4P_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5092524; Eh | ||||
12-Jun-2019 | /SPE TS_A4PA5P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5084893; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A53AA_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | - | -1530.99199300; Eh |
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Date issued
- 9 2023