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

Search

previous
1
...
2415
2416
2417
2418
2419
2420
2421
...
10027
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/pNO2_PhI Cu_Phen_pMePhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1487.72616879; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI Cu_Phen_pMePh_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1487.61568722; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI/large_basis_sets pMePh-pNO2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-707.3543532; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1772.3304079; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI pMePh-pNO2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-707.150086360; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1487.58150502; Eh
	24-Oct-2022	/Ag dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-12.83123355; eV
	24-Oct-2022	/Au dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-15.50927290; eV
	4-Sep-2023	m062x_NBO_H4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P) SDD GENECP	-1139.5329903; Eh
	23-Sep-2022	/pNMe2_Bpin/pCF3_PhI/large_basis_sets Cu_Phen_pNMe2PhpCF3Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1999.7324124; Eh

Results 24171-24180 of 100263 (Search time: 0.016 seconds).