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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Mar-2021 | /PALLADIUM 33pin-Pd | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2816.01592941; 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 | ||||
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 | ||||
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 | ||||
10-Mar-2021 | /PALLADIUM 1apin-Pd | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1994.81814577; Eh | ||||
10-Mar-2021 | /LITHIUM/TS 1apin-Li-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -572.493555743; Eh | ||||
14-Oct-2021 | /STEP-A/TFE Bneop-OCH2CF3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -823.964597315; Eh | ||||
10-Mar-2021 | /PALLADIUM 2a2pin-Pd | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2405.42405438; Eh | ||||
14-Oct-2021 | /STEP-A/TFE OCH2CF3 | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -452.121681611; Eh |
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