ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Sep-2023	/Scaling_factors OH_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	CC-PVQZ	-75.7359782717; Eh
	2-Oct-2023	/geo_opt 3f_prep_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-1359.46867584; Eh
	2-Oct-2023	/geo_opt 3l_prep_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-1666.62955335; Eh
	2-Oct-2023	/geo_opt 3b_prep_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-1269.49258896; Eh
	2-Oct-2023	/geo_opt 3f_core_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-666.403807142; Eh
	2-Oct-2023	/geo_opt 3h_prep_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-1588.49692625; Eh
	2-Oct-2023	/geo_opt 3c_prep_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-1288.92497722; Eh
	2-Oct-2023	/geo_opt 3c_core_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-595.861581869; Eh
	2-Oct-2023	/geo_opt 3e_prep_t1	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	6-311+G(D,P)	-1247.21754777; Eh
	30-Jan-2024	/Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_m06_ADE	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UM062X	DEF2TZVPP	-7485.87061025; Eh

Results 21-30 of 60 (Search time: 0.001 seconds).