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 | /Benzofuran IM0 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -1102.25585017; Eh | |||
| 19-Sep-2022 | /Benzofuran IM1B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -4035.86023527; Eh | |||
| 19-Sep-2022 | /Benzofuran IM2A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -4035.83295834; Eh | |||
| 19-Sep-2022 | /Benzofuran TS1B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -4035.74858563; Eh | |||
| 19-Sep-2022 | /Benzofuran TS2A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -4035.74913407; Eh | |||
 | 7-Jul-2022 | C6H5F | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -331.251442169; Eh | |||
 | 7-Jul-2022 | CF4 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -437.275206757; Eh | |||
| 19-Sep-2022 | /Common_Structures Br_anion | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RM062X | DEF2SVP | -2574.02294397; Eh | |||
| 19-Sep-2022 | /Common_Structures Br_Bpin | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -2984.72798774; Eh | |||
| 19-Sep-2022 | /Common_Structures I2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -595.258454979; Eh | |||
| 19-Sep-2022 | /Common_Structures I2_dimer | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -1190.52258133; Eh | |||
| 19-Sep-2022 | /Common_Structures I3_anion | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -893.073921669; Eh | |||
| 19-Sep-2022 | /Common_Structures I_anion | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RM062X | DEF2SVP | -297.796077603; Eh | |||
| 19-Sep-2022 | /Common_Structures NBS | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -2933.51846931; Eh | |||
| 19-Sep-2022 | /Common_Structures Succinimide_anion | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -359.761280836; Eh | |||
| 19-Sep-2022 | /Common_Structures Succinimide_Bpin | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -770.507343368; Eh | |||
| 19-Sep-2022 | /DDQ DDQ | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -1484.18099936; Eh | |||
| 19-Sep-2022 | /DDQ DDQ_Bpin | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -1895.23752361; Eh | |||
| 19-Sep-2022 | /DDQ DDQ_P | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -860.805460707; Eh | |||
| 19-Sep-2022 | /DDQ IM0 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -1271.70966068; Eh |