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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2016 | APP2_iso103054 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.74072567; Eh | |||
 | 18-Mar-2016 | APP3_103648 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.73850182; Eh | |||
 | 18-May-2023 | B | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1892.45553523; 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 | |||
 | 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 | |||
 | 20-Nov-2020 | bs1Co-O-OH2_TS1B2-5_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3985.70594238; Eh | |||
 | 20-Nov-2020 | bs1Co-O-OH2_TS2-5_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -4062.15306424; Eh | |||
 | 20-Nov-2020 | bs1Co4-SK-O-OH2+H2O_TS2-10_11 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7238.99736427; Eh | |||
 | 20-Nov-2020 | bs1Fe-O-OH2-OH2_TS2-5_5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -4040.56912036; Eh | |||
 | 20-Nov-2020 | bs1Fe-O-OH2_TS1B1-5_5 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3964.11737706; Eh | |||
 | 20-Nov-2020 | bs1Fe-O-OH2_TS1B2-5_5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3964.11738995; Eh |