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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2021 | A | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
9-Jan-2021 | A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
4-Apr-2022 | A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -836.552072461; Eh | ||||
5-Jul-2023 | A | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.60878400; Eh | ||||
29-Aug-2023 | A | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1384.63614951; Eh | ||||
9-Jan-2021 | A-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
14-Jul-2021 | A-Cat | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | ||||
14-Jul-2021 | A-Int | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | ||||
14-Jul-2021 | A-P | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
14-Jul-2021 | A-SM | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | ||||
6-Mar-2021 | A-TS0-1 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1416.80293022; Eh | ||||
6-Mar-2021 | A-TS0-1-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.38953615; Eh | ||||
6-Mar-2021 | A-TS0-3-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.39017145; Eh | ||||
6-Mar-2021 | A-TS1-2-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.40955501; Eh | ||||
6-Mar-2021 | A-TS1_-2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1416.81777902; Eh | ||||
6-Mar-2021 | A-TS3-8-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.40993123; Eh | ||||
6-Mar-2021 | A-TS3_-4-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1339.40721174; Eh | ||||
6-Mar-2021 | A-TS5-6-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1418.00374863; Eh | ||||
6-Mar-2021 | A-TS6_-7-H2 | Yin, Fangqian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UM06L | 6-31G* GENECP | -1418.01871106; Eh | ||||
14-Jul-2021 | A-TSS1 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - |