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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Nov-2022 | /Benchmarking_for_Open_System 4a(-)_open_b3lyp_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP DEF2TZVP/GEN | -2953.8792277; Eh | ||||
22-Nov-2022 | /Benchmarking_for_Open_System Fc(+)_b3lyp_I | Luthra, Mahika | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP DEF2TZVP/GEN | -1650.8620472; Eh | ||||
28-Jun-2023 | IM2_N_q | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.72311075; Eh | ||||
28-Jun-2023 | PC_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.74240743; Eh | ||||
28-Jun-2023 | FC | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -3500.41592507; Eh | ||||
28-Jun-2023 | HONO | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -205.701054423; Eh | ||||
28-Jun-2023 | IC_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -3629.71470483; Eh | ||||
28-Jun-2023 | PC_O | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.74294437; Eh | ||||
28-Jun-2023 | RC_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.78927650; Eh | ||||
28-Jun-2023 | RC_O | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -4251.78291205; Eh |
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