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

Search

previous
1
...
2461
2462
2463
2464
2465
2466
2467
...
10018
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pNMe2_Bpin/pCF3_PhI Cu_Phen_pNMe2Ph_pCF3PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1714.80511585; Eh
	23-Sep-2022	/pNMe2_Bpin/pCF3_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1999.5897066; Eh
	23-Sep-2022	/pNMe2_Bpin/pCF3_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1714.76609854; Eh
	4-Sep-2023	m062xSP_H1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P) SDD GENECP	-1139.5334049; Eh
	23-Sep-2022	/pNMe2_Bpin/pF_PhI Cu_Phen_pNMe2PhpFPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1477.11007331; Eh
	23-Sep-2022	/pNMe2_Bpin/pF_PhI Cu_Phen_pNMe2Ph_pFPhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1476.99638617; Eh
	23-Sep-2022	/pNMe2_Bpin/pF_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1761.7012152; Eh
	23-Sep-2022	/pNMe2_Bpin/pF_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1476.95722971; Eh
	4-Sep-2023	m062xSP_H3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P) SDD GENECP	-1139.5031582; Eh
	6-Sep-2024	/BP86/Nb Nb08O25-5H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 24631-24640 of 100175 (Search time: 0.015 seconds).