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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /Davies_Ph Davies_Ph_TT_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | GENECP | -4547.71836310; Eh | ||||
5-Jun-2022 | enoneTS-triplet | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -1630.73723407; Eh | ||||
5-Jun-2022 | TS3-dash | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -3727.81717602; Eh | ||||
5-Jun-2022 | TS4-dashdash-triplet | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -1630.73367939; Eh | ||||
5-Jun-2022 | TS4-dash-triplet | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -1630.69008834; Eh | ||||
5-Jun-2022 | Cu_RingOpeningTS | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -2520.93621261; Eh | ||||
8-Jan-2024 | cisb-cisc | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.45181550; Eh | ||||
8-Jan-2024 | im1-trans | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.42321573; Eh | ||||
8-Jan-2024 | im4-trans | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.42472851; Eh | ||||
8-Jan-2024 | cisc-cisd | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.45195323; Eh |
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