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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/MeOH A | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -858.925287712; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH B | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1131.37116984; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH B2neop2 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -743.714845263; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH BneopOMe | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -487.006649808; Eh | |||
![]() | 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 C | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1131.37759745; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH E-1 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -759.451277301; 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/MeOH Product | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -720.133444936; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH TSA | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1618.35676855; 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 | |||
![]() | 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/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 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 | /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 | /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 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 | /STEP-A/TFE C-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1618.39519540; 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 |