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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Mar-2021 | /ANIONIC/TS 1cpin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -773.856760396; Eh | |||
 | 10-Mar-2021 | /ANIONIC/TS 2a2pin-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -953.476396803; Eh | |||
 | 10-Mar-2021 | /ANIONIC/TS 2a2pin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -953.462619255; Eh | |||
 | 10-Mar-2021 | /ANIONIC/TS 33dan-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1691.16494851; Eh | |||
 | 10-Mar-2021 | /ANIONIC/TS 33dan-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1691.13346618; Eh | |||
 | 10-Mar-2021 | /ANIONIC/TS 33pin-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1364.08483438; Eh | |||
 | 10-Mar-2021 | /ANIONIC/TS 33pin-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1364.06403122; Eh | |||
 | 18-Mar-2016 | APP1_iso103625 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.78559129; Eh | |||
 | 18-Mar-2016 | APP1_iso116584 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77861309; Eh | |||
 | 18-Mar-2016 | APP1_iso124451 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77686954; Eh | |||
 | 18-Mar-2016 | APP2_124337 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77043136; Eh | |||
 | 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 | |||
 | 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 |