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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 31-May-2018 | ScGdO@C3v(8)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.34336247; Eh | |||
![]() | 31-May-2018 | ScGdO@Cs(6)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.34102115; Eh | |||
![]() | 23-Jan-2023 | /ScY@C3v(8)-C82 ScY@C3v(8)-C82 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.87444552; Eh | |||
![]() | 10-Mar-2021 | /SILVER 1apin-Ag | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1998.8175489; Eh | |||
![]() | 10-Mar-2021 | /SILVER 2a2pin-Ag | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2409.42769372; Eh | |||
![]() | 10-Mar-2021 | /SILVER 33pin-Ag | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2820.0362567; Eh | |||
![]() | 10-Mar-2021 | /SILVER/TS 1apin-Ag-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2113.27363144; Eh | |||
![]() | 10-Mar-2021 | /SILVER/TS 2a2pin-Ag-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2523.87545251; Eh | |||
![]() | 10-Mar-2021 | /SILVER/TS 33pin-Ag-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2934.48172686; 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 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 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 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 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 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 E-1-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -759.450973430; 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/iPrOH Product-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -720.132793607; 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 TSB-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1131.33608896; Eh |