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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 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 | ||||
6-Aug-2022 | /reaction_profile NaCo-sodiation-new-ts-dispB | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3655.41799612; Eh | ||||
6-Aug-2022 | /reaction_profile NaCo-sodiation-new-ts-dispF | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3655.43126951; Eh | ||||
6-Aug-2022 | /products CoNa2-prod-FH1-3cis1trans-dispf | Mu, Manting | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3447.72673162; Eh |
Results 51-60 of 69 (Search time: 0.002 seconds).
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Subject
- 65 Cooperative effects
- 65 Metalation
- 48 Amides
- 48 Iron
- 48 Reaction mechanisms
- 17 Cobalt
- 4 Boron