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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/MeOH BpinBneop-OMe | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -898.247458803; Eh | ||||
14-Oct-2021 | /STEP-A/MeOH OMe | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -115.145738324; Eh | ||||
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/TFE Bneop-OCH2CF3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -823.964597315; Eh | ||||
14-Oct-2021 | /STEP-A/TFE OCH2CF3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -452.121681611; Eh | ||||
14-Oct-2021 | /STEP-A/TFE A-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1195.89063325; Eh | ||||
14-Oct-2021 | /STEP-A/TFE E-1-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -759.451179205; Eh | ||||
14-Oct-2021 | /STEP-A/iPrOH B2neop2-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -743.714371936; Eh | ||||
14-Oct-2021 | /STEP-A/iPrOH BpinBneop-OiPr | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -976.866669964; Eh | ||||
14-Oct-2021 | /STEP-A/iPrOH Product-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -720.132793607; Eh |
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