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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Apr-2024 | TS15 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11104.8454754; Eh | ||||
30-Apr-2024 | TS10 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11220.5458548; Eh | ||||
30-Apr-2024 | TS14 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11104.8291941; Eh | ||||
30-Apr-2024 | TS1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G(D,P) | -920.678373173; Eh | ||||
30-Apr-2024 | TS10_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11220.5379425; Eh | ||||
30-Apr-2024 | TS12 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11220.5667795; Eh | ||||
30-Apr-2024 | TS13 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11104.8333140; Eh | ||||
30-Apr-2024 | IM8_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G** SDD GENECP | -11220.5761204; Eh | ||||
30-Apr-2024 | IM6_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -920.728854825; Eh | ||||
30-Apr-2024 | IM5_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -804.998585072; Eh |
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