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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Oct-2021 | /STEP-A/TFE TSA-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1955.32141469; Eh | ||||
14-Oct-2021 | /STEP-A/iPrOH TSB-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1131.33608896; Eh | ||||
14-Oct-2021 | /STEP-A/iPrOH TSA-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1696.97325961; Eh | ||||
14-Oct-2021 | /STEP-A/MeOH TSC | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1618.36590500; Eh | ||||
14-Oct-2021 | /STEP-A/MeOH TSB | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1131.33849545; Eh | ||||
14-Oct-2021 | /STEP-A/MeOH TSA | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1618.35676855; Eh | ||||
14-Oct-2021 | /DIRECT TSA-DIRECT | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1503.11668137; Eh | ||||
14-Oct-2021 | /Bpin-Bdan TSA2-Bpin | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1766.68924456; Eh | ||||
14-Oct-2021 | /Bpin-Bdan TS-Bpin-to-Bdan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1046.56550397; Eh | ||||
14-Oct-2021 | /STEP-B/MeOH TSA_ | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1618.34751262; Eh |
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