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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 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_Cyc IM1A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3768.03854517; 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_Cyc IM0 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -834.534872416; Eh | ||||
19-Sep-2022 | /Indole_NBS TS1A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -4055.19551241; Eh | ||||
19-Sep-2022 | /Indole_NBS IM2A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -4055.25142316; Eh | ||||
19-Sep-2022 | /Indole_NBS TS1B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -4055.17915621; Eh | ||||
19-Sep-2022 | /Indole_I2_dimer IM1A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -2312.25009134; Eh |
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