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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Mar-2021 | NaFe-2TMP-partial-diss_TS1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2247.43850674; Eh | ||||
19-Mar-2021 | NaFe-1TMP-partial-diss_TS3 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2712.19370946; Eh | ||||
19-Mar-2021 | NaFe-1TMP-partial-diss_TS2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2712.20041211; Eh | ||||
19-Mar-2021 | NaFe-1TMP-partial-diss_TS4 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2712.19238771; 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 | /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 | /monometallic_sodiation/TS Na2-ben-C6F5H-Int-ts | Mu, Manting | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3031.55391670; 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 |
Results 51-58 of 58 (Search time: 0.002 seconds).