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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_3 q3_p21_M4 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -569.013568; Eh | ||||
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_3 q3_p214_M2 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -569.0282492; Eh | ||||
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_2 q2_p17_M3 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -569.6300349; Eh | ||||
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_1 q1_p114_M4 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -570.0972492; Eh | ||||
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_1 q1_p28_M4 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -570.1075473; Eh | ||||
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_1 q1_p28_M2 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -570.1165534; Eh | ||||
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_1 q1_p26_M4 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -570.1063446; Eh | ||||
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_1 q1_p27_M4 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -570.1077939; Eh | ||||
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_1 q1_p114_M2 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -570.095469; Eh | ||||
10-Jul-2024 | /Phenazine/Phenazine-H2/Charge_1 q1_p27_M2 | Lamsabhi, Al Mokhtar | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) 6-311++G(3DF,3PD) | -570.1165995; Eh |
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