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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Dec-2021 | ch3cooch3-seh-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2670.74352093; Eh | |||
 | 9-Dec-2021 | ch3cooch3-sh-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -667.401021212; Eh | |||
 | 27-Jun-2022 | TSm | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1445.9595888; Eh | |||
 | 9-Dec-2021 | ch3cooh-cf3-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -566.957156353; Eh | |||
 | 9-Dec-2021 | ch3cooh-cl-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -689.511674608; Eh | |||
 | 9-Dec-2021 | ch3cooch3-cn-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -361.423118788; Eh | |||
 | 9-Dec-2021 | ch3cooh-oTs-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1124.22549746; Eh | |||
 | 9-Dec-2021 | ch3nh3-ph2-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -438.997067993; Eh | |||
 | 9-Dec-2021 | ch3nh3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -96.3508744087; Eh | |||
 | 9-Dec-2021 | ch3cooh-nh3-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -285.692558600; Eh |
Results 5861-5870 of 7358 (Search time: 0.008 seconds).