ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	/geo_opt 3c_prep_s0	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-1288.95433482; Eh
	2-Oct-2023	/geo_opt 3a_core_s0	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-461.951161541; Eh
	2-Oct-2023	/functional_selection/energy_calc s1_energy_m062x_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X; TD-FC	GEN	-1462.3428165; Eh
	2-Oct-2023	/geo_opt 3d_prep_s0	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-1492.06583736; 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	/geo_opt 3e_prep_s0	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-1247.25240662; Eh
	2-Oct-2023	/functional_selection/energy_calc s1_energy_m062x_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X; TD-FC	GEN	-1588.7175388; Eh
	2-Oct-2023	/geo_opt 3f_core_s0	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-666.442374003; 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

Results 21-30 of 36 (Search time: 0.001 seconds).