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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-311+G(D,P)	-1462.24978734; 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_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-1270.04342964; Eh
2-Oct-2023	/geo_opt 3a_prep_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-1154.97737687; Eh
2-Oct-2023	/geo_opt 3b_core_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-576.429145323; Eh
2-Oct-2023	/geo_opt 3b_core_s0	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-576.462558683; Eh
2-Oct-2023	/geo_opt 3a_prep_s0	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-1155.01200112; Eh

Results 51-58 of 58 (Search time: 0.001 seconds).