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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Apr-2024 | TS18 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G(D,P) | -804.996451756; Eh | ||||
30-Apr-2024 | TS5_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G(D,P) | -920.704663752; Eh | ||||
30-Apr-2024 | TS4_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G(D,P) | -804.965010747; Eh | ||||
30-Apr-2024 | TS3_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G(D,P) | -804.929330715; Eh | ||||
30-Apr-2024 | TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G(D,P) | -804.929670875; Eh | ||||
30-Apr-2024 | TS4 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G(D,P) | -804.965621462; Eh | ||||
30-Apr-2024 | TS5 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G(D,P) | -920.708164478; Eh | ||||
30-Apr-2024 | TS8_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11220.5475575; Eh | ||||
30-Apr-2024 | TS6_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11220.5486339; Eh | ||||
30-Apr-2024 | TS7_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11220.5077811; Eh |
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