Browsing by Title
Showing results 134 to 153 of 1886
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2023 | B | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1892.45553523; Eh | |||
 | 13-Jul-2022 | B2pin2 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -822.820571756; Eh | |||
 | 13-Jul-2022 | B2pin2OMe | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -938.110104677; Eh | |||
 | 18-May-2023 | B_ | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1892.45382335; Eh | |||
 | 22-Feb-2023 | Benzylaminium | Masip, Albert | ADF; 2019; 306 | Geometry optimization | BP86 | TZ2P | -3.78038169; Eh | |||
 | 11-Mar-2024 | BI_rad | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GEN | -690.181785417; Eh | |||
 | 11-Mar-2024 | BIH | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -690.812818641; Eh | |||
 | 11-Mar-2024 | BIH_cat-rad | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GEN | -690.653182595; Eh | |||
 | 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 | |||
 | 2-Mar-2025 | /Branched_Hydroformylation 7b | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -424.237904632; Eh | |||
 | 2-Mar-2025 | /Branched_Hydroformylation B1 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -2691.92218840; Eh | |||
 | 2-Mar-2025 | /Branched_Hydroformylation B2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -2279.59569324; Eh | |||
 | 2-Mar-2025 | /Branched_Hydroformylation ts_A_B1 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | SDD 6-31G(D,P) GENECP | -3218.70521517; Eh | |||
 | 2-Mar-2025 | /Branched_Hydroformylation ts_B1_B2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | SDD 6-31G(D,P) GENECP | -2806.39008135; Eh |