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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2022 | /reaction_profile NaCo-Cobaltallation-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 | -3655.39310853; Eh | |||
 | 6-Aug-2022 | /reaction_profile NaCo-Cobaltallation-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 | -3655.44887734; Eh | |||
 | 6-Aug-2022 | /reaction_profile NaCo_TS-fix-ts | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3655.38720144; 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 | /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 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 | |||
 | 22-Aug-2022 | /products CoNa2-prod-FH1-4cis-dispbb | Mu, Manting | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3447.71999872; 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 |
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