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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Oct-2023	/functional_selection geo_opt_b3lyp_3a	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-1155.48859538; Eh
2-Oct-2023	/functional_selection geo_opt_b3lyp_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-1270.04342964; Eh
2-Oct-2023	/functional_selection geo_opt_b3lyp_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-1360.05489102; Eh
2-Oct-2023	/functional_selection geo_opt_b3lyp_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-1589.16858890; Eh
2-Oct-2023	/functional_selection geo_opt_b3lyp_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-1462.77698922; Eh
2-Oct-2023	/functional_selection geo_opt_camb3lyp_3a	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP	6-311+G(D,P)	-1154.81035410; Eh
2-Oct-2023	/functional_selection geo_opt_camb3lyp_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP	6-311+G(D,P)	-1269.32069192; Eh
2-Oct-2023	/functional_selection geo_opt_camb3lyp_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP	6-311+G(D,P)	-1359.31316685; Eh
2-Oct-2023	/functional_selection geo_opt_camb3lyp_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP	6-311+G(D,P)	-1588.33735366; Eh
2-Oct-2023	/functional_selection geo_opt_camb3lyp_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RCAM-B3LYP	6-311+G(D,P)	-1461.91773679; Eh
2-Oct-2023	/functional_selection geo_opt_m062x_3a	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-1155.01200112; Eh
2-Oct-2023	/functional_selection geo_opt_m062x_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-1269.52351417; Eh
2-Oct-2023	/functional_selection geo_opt_m062x_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-1359.50394928; Eh
2-Oct-2023	/functional_selection geo_opt_m062x_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-1588.53059076; Eh
2-Oct-2023	/functional_selection geo_opt_m062x_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-1462.17367844; Eh
2-Oct-2023	/functional_selection geo_opt_wb97xd_3a	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-311+G(D,P)	-1155.08070751; Eh
2-Oct-2023	/functional_selection geo_opt_wb97xd_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-311+G(D,P)	-1269.59997363; Eh
2-Oct-2023	/functional_selection geo_opt_wb97xd_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-311+G(D,P)	-1359.57896229; Eh
2-Oct-2023	/functional_selection geo_opt_wb97xd_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-311+G(D,P)	-1588.62109129; Eh
2-Oct-2023	/functional_selection geo_opt_wb97xd_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-311+G(D,P)	-1462.24978734; Eh

Showing results 1 to 20 of 98 next >