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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Aug-2022 | /reactant NaHMDS-2ben | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1499.92802097; Eh | ||||
6-Aug-2022 | /reactant NaCo-3HMDS-XRD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2927.20869407; Eh | ||||
6-Aug-2022 | /reactant Na2-2ben | Mu, Manting | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2535.55040997; Eh | ||||
6-Aug-2022 | /reactant Co-2HMDSb | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1891.58433869; Eh | ||||
6-Aug-2022 | /intermediates NaCo-3HMDS-C6F5Hb-disp-b2-reopt | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3655.43445724; Eh | ||||
6-Aug-2022 | /intermediates NaCoHMDS-prod-tC6F5-mono | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2781.56404375; Eh | ||||
6-Aug-2022 | /intermediates NaCo-Int-2brC6F5-HMDS-new | Mu, Manting | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2635.87850234; Eh | ||||
6-Aug-2022 | /intermediates NaCo-Int-HMDS-2C6F5-disp-b | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2635.89688644; Eh | ||||
6-Aug-2022 | /intermediates NaCo-Int-3C6F5b | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2490.21730671; Eh | ||||
6-Aug-2022 | /intermediates NaCo-3HMDS-XRD-Ben | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -3159.40249640; Eh |
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