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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Mar-2021 | /SILVER 33pin-Ag | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2820.0362567; Eh | ||||
10-Mar-2021 | /SILVER 1apin-Ag | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1998.8175489; Eh | ||||
10-Mar-2021 | /LITHIUM 2cpindan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1208.6144886; Eh | ||||
10-Mar-2021 | /LITHIUM 2bpindan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1016.9338511; Eh | ||||
10-Mar-2021 | /LITHIUM 2apindan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -977.6331662; Eh | ||||
10-Mar-2021 | /LITHIUM 2c2pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1099.6039717; Eh | ||||
10-Mar-2021 | /LITHIUM 2b2pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -907.9233176; Eh | ||||
10-Mar-2021 | /LITHIUM 2a2pin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -868.6241817; Eh | ||||
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 | ||||
10-Mar-2021 | /COPPER 1apin-Cu | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2049.2165019; Eh |
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