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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 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3655.38567280; Eh | |||
 | 6-Aug-2022 | /reaction_profile NaCo-sodiation-new-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 | -3655.39814694; Eh | |||
 | 6-Aug-2022 | /products CoNa2-prod-FH1-4trans | Mu, Manting | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3447.72439196; Eh | |||
 | 6-Aug-2022 | /reaction_profile NaCo_TS-fix-ts-disp-f-tightb-reopt | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3655.40022351; Eh |
Results 121-124 of 124 (Search time: 0.001 seconds).
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Subject
- 124 Cooperative effects
- 124 Density functional calculations
- 124 Sodium
- 103 Amides
- 103 Iron
- 103 Reaction mechanisms
- 21 Cobalt
Program name
- 124 Gaussian
Calculation type