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Showing results 21 to 40 of 98 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Oct-2023	/functional_selection/energy_calc s0_energy_b3lyp_3a	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GEN	-1155.6225495; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_b3lyp_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GEN	-1270.1917546; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_b3lyp_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GEN	-1360.2159832; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_b3lyp_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GEN	-1589.3583901; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_b3lyp_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GEN	-1462.947589; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_camb3lyp_3a	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RCAM-B3LYP	GEN	-1154.9466408; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_camb3lyp_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RCAM-B3LYP	GEN	-1269.4716798; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_camb3lyp_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RCAM-B3LYP	GEN	-1359.4778724; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_camb3lyp_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RCAM-B3LYP	GEN	-1588.5313361; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_camb3lyp_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RCAM-B3LYP	GEN	-1462.0911888; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_m062x_3a	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	GEN	-1155.1439916; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_m062x_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	GEN	-1269.6694015; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_m062x_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	GEN	-1359.6632485; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_m062x_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	GEN	-1588.7175388; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_m062x_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	GEN	-1462.3428165; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_wb97xd_3a	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	GEN	-1155.2101978; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_wb97xd_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	GEN	-1269.7441809; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_wb97xd_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	GEN	-1359.7370515; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_wb97xd_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	GEN	-1588.8084476; Eh
2-Oct-2023	/functional_selection/energy_calc s0_energy_wb97xd_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	GEN	-1462.4149511; Eh

Showing results 21 to 40 of 98 < previous next >