Browsing by Author Mu, Manting
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2023 | /Cl NaCo-Int-HMDS-2Cl3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -4401.26828491; Eh | |||
 | 5-May-2023 | /Cl NaCoHMDS-prod-brCl3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3664.23499003; Eh | |||
 | 5-May-2023 | /Cl NaCoHMDS-prod-tCl3 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3664.24391542; Eh | |||
 | 21-Dec-2023 | compound_A | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -2693.54218902; Eh | |||
| 21-Dec-2023 | compound_B | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1885.01030996; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/explicit-noncoordinating-THF 1Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1194.41958009; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/explicit-noncoordinating-THF 4Co-THF | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -3027.19608860; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/explicit-noncoordinating-THF I1Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1922.64717346; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/explicit-noncoordinating-THF I2Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1922.67988972; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/explicit-noncoordinating-THF TS1Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1922.62802969; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF 1Co-SMD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -962.020198508; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF 1Co-THF | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1194.44520713; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF 4Co-THF | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2065.13187229; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF 4Co-THF-SMD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2562.38861205; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I1Co-SMD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1690.24321694; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I2Co-SMD | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1690.27358683; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I3Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I4Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2241.80082950; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF I5Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2241.83293166; Eh | |||
| 23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF TS1Co-SMD | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1690.22282793; Eh |