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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Mar-2021 | /LITHIUM 1epin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -496.0485796; 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 OMe | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -115.145738324; Eh | |||
 | 21-Oct-2020 | 4 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
 | 21-Oct-2020 | 2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
 | 10-Mar-2021 | /PALLADIUM/TS 2a2pin-Pd-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1818.54923380; Eh | |||
 | 10-Mar-2021 | /SUBSTRACT PPh3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -701.245503933; Eh | |||
 | 21-Oct-2020 | 3a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
 | 21-Oct-2020 | 3b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
 | 10-Mar-2021 | /LITHIUM/TS 2a2pin-Li-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -983.127174185; Eh |
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