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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 B2neop2-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -743.714666520; 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 | /STEP-A/TFE B-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1131.37047493; Eh | ||||
14-Oct-2021 | /Bpin-Bdan TSA2-Bdan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1766.69812951; Eh | ||||
14-Oct-2021 | /STEP-A/TFE BpinBneop-OCH2CF3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1235.21243138; 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-A/TFE Product-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -720.132992475; Eh | ||||
14-Oct-2021 | /STEP-B/MeOH B_ | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1092.04974297; Eh | ||||
14-Oct-2021 | /Bpin-Bdan A2-Bdan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1046.58467722; 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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