ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
2909
2910
2911
2912
2913
2914
2915
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pMe_Bpin/PhI/large_basis_sets Cu_Phen_pMePh	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1040.2427396; Eh
	23-Sep-2022	/Ph_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1448.26172910; Eh
	25-Jun-2024	/Intermediates/Zn/0001 H2S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	4-Sep-2023	H1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1139.98462236; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNMe2PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1662.5764607; Eh
	23-Sep-2022	/pF_Bpin/pNO2_PhI Cu_Phen_pFPhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1547.63800887; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI Cu_Phen_Ph_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1377.77038882; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI/large_basis_sets pNMe2Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-597.466111; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1662.4352609; Eh
	23-Sep-2022	/pF_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1547.49560414; Eh

Results 29111-29120 of 103542 (Search time: 0.02 seconds).