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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Sep-2022 | /DDQ IM5B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -2756.00349004; 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 | /Thiophene P_cis | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -860.795296332; Eh | ||||
19-Sep-2022 | /Thiophene TS3B_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -4205.30373289; Eh | ||||
19-Sep-2022 | /Thiophene TS3B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -4205.30925089; 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 TS2A_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3882.25877281; Eh | ||||
19-Sep-2022 | /Furan_Cyc IM1B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3768.15291901; Eh | ||||
19-Sep-2022 | /Furan_Cyc IM2A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -3768.11275231; Eh | ||||
19-Sep-2022 | /Furan_Cyc TS2A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -3768.03811953; Eh |
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