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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-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 | /reaction_profile NaCo_TS-fix-ts-disp-bb-noHHMDS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2781.55294718; 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 | ||||
6-Aug-2022 | /reaction_profile NaCo_TS-fix-ts-disp-bb | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3655.40224748; Eh | ||||
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 | ||||
4-Jan-2024 | /FeTMP2_pathways/no-explicit-THF 2Fe-nonet | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2519.05366993; Eh |
Results 221-229 of 229 (Search time: 0.001 seconds).
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Subject
- 137 Sodium
- 136 Density functional calculations
- 124 Cooperative effects
- 124 Metalation
- 103 Amides
- 103 Iron
- 103 Reaction mechanisms
- 22 Cobalt
- 12 Boron
Program name
- 229 Gaussian
Calculation type