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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Jun-2019 | /SPE A4P_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5273005; Eh | ||||
12-Jun-2019 | /SPE TS_A2A3 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5741056; Eh | ||||
12-Jun-2019 | /SPE C1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.6030123; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A3A4P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4020.08479574; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A2A3PP_EXO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4020.08043852; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A3PB1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3674.24887146; Eh | ||||
12-Jun-2019 | /SPE A4P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5186351; Eh | ||||
12-Jun-2019 | /SPE A5P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5625529; Eh | ||||
12-Jun-2019 | /SPE B1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.6287284; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A3PPA4P_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4020.15948507; Eh |
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