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

Search

previous
1
...
2908
2909
2910
2911
2912
2913
2914
...
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 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1283.07195202; Eh
	23-Sep-2022	/pMe_Bpin/PhI pMePh-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-502.644034121; Eh
	24-Oct-2022	/Cd sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2.46611740; eV
	25-Jun-2024	/Intermediates/Ir/110 C5H6_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-666.41400377; eV
	4-Sep-2023	m062xSP_H5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P) SDD GENECP	-1139.5329903; Eh
	25-Jun-2024	/Intermediates/Ag/110 C3H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Rh/110 CH4_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/pMe_Bpin/PhI/large_basis_sets Cu_Phen_F_pMePhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1394.2919446; Eh
	23-Sep-2022	/Ph_Bpin/pNO2_PhI Cu_Phen_pNO2PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1448.40544025; Eh
	23-Sep-2022	/Ph_Bpin/pNO2_PhI Cu_Phen_Ph_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1448.29338434; Eh

Results 29101-29110 of 103542 (Search time: 0.016 seconds).