Browsing by Author Wang-Yeuk, Kong
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Sep-2022 | /Furan_Me IM1B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3690.84878747; Eh | ||||
19-Sep-2022 | /Furan_Me IM2A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3690.80591214; Eh | ||||
19-Sep-2022 | /Furan_Me TS1A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3690.73234009; Eh | ||||
19-Sep-2022 | /Furan_Me TS1B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3690.73429101; Eh | ||||
19-Sep-2022 | /Furan_Me TS2A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3690.73152280; Eh | ||||
19-Sep-2022 | /Furan_Ph IM0 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -948.768545000; Eh | ||||
19-Sep-2022 | /Furan_Ph IM1A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3882.27360731; Eh | ||||
19-Sep-2022 | /Furan_Ph IM1B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3882.37523549; Eh | ||||
19-Sep-2022 | /Furan_Ph IM1B_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3522.60095080; Eh | ||||
19-Sep-2022 | /Furan_Ph IM2A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3882.34154901; Eh | ||||
19-Sep-2022 | /Furan_Ph IM2A_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3882.33912844; Eh | ||||
19-Sep-2022 | /Furan_Ph IM2B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3882.40530127; Eh | ||||
19-Sep-2022 | /Furan_Ph IM3A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3882.38071396; Eh | ||||
19-Sep-2022 | /Furan_Ph P_cis | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -537.872541374; Eh | ||||
19-Sep-2022 | /Furan_Ph P_trans | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -537.877852482; Eh | ||||
19-Sep-2022 | /Furan_Ph TS1A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3882.27309000; Eh | ||||
19-Sep-2022 | /Furan_Ph TS1B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3882.26421935; Eh | ||||
19-Sep-2022 | /Furan_Ph TS2A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3882.27072831; Eh | ||||
19-Sep-2022 | /Furan_Ph TS2A_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3882.25877281; Eh | ||||
19-Sep-2022 | /Furan_Ph TS3A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3882.34637285; Eh |