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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 Na2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2071.15460282; Eh | ||||
6-Aug-2022 | /products CoNa2-prod-noBenbb-reBen2-tight-disp-F-reopt | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -3844.59621195; 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 Na3-HMDS3-disp-f-prod-2C6F5 | Mu, Manting | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2815.43760846; 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 | ||||
6-Aug-2022 | /intermediates Na3-HMDS3-disp-f-prod | Mu, Manting | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2961.10050710; 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 Na2-1ben | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2303.35362248; Eh |
Results 191-200 of 248 (Search time: 0.001 seconds).
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Subject
- 248 Sodium
- 148 Cooperative effects
- 148 Metalation
- 117 Amides
- 117 Iron
- 117 Reaction mechanisms
- 61 Boron
- 39 Alkenes
- 39 Isomerization
- 31 Cobalt
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