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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 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 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-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 TSB-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1131.33772164; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/TFE TSC-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1955.32954942; Eh | |||
![]() | 14-Oct-2021 | /STEP-B/MeOH A_ | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -898.243857237; 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 | /STEP-B/MeOH BneopBpin-OMe | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -898.243857237; Eh | |||
![]() | 14-Oct-2021 | /STEP-B/MeOH BpinOMe | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -526.323703671; 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 | |||
![]() | 14-Oct-2021 | /STEP-B/MeOH TSB_ | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1618.34229262; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT Ag-PPh3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1548.15987401; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT Bromoethane | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -92.3950565867; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT Cp | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -193.441375390; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT Cp-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -194.042296726; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT Cu-PPh3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1598.54805816; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT Formaldehyde | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -114.461209014; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -7.29236553425; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT Pd-PPh3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1544.10831674; Eh | |||
![]() | 10-Mar-2021 | /SUBSTRACT PPh3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -701.245503933; Eh |