Browsing by Subject Boron
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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 | /Bpin-Bdan A2-Bpin | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1046.59269834; Eh | |||
![]() | 14-Oct-2021 | /Bpin-Bdan BpinBdan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -931.378852174; Eh | |||
![]() | 14-Oct-2021 | /Bpin-Bdan E-2 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -720.133086838; 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 | /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 | /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 | /DIRECT TSA-DIRECT | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1503.11668137; 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 | |||
![]() | 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 |