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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/iPrOH TSC-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1696.98575797; Eh | ||||
14-Oct-2021 | /STEP-A/iPrOH C-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1131.37513200; Eh | ||||
14-Oct-2021 | /STEP-A/iPrOH B-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1131.36876583; 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 BneopOiPr | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -565.629402451; 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/iPrOH A-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -937.544014324; Eh | ||||
14-Oct-2021 | /STEP-A/iPrOH OiPr | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -193.764169360; 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 |
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