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

Search

previous
1
...
1668
1669
1670
1671
1672
1673
1674
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.351810389; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-Ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1010.89373403; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-127.345670974; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-514.718633385; Eh
	4-Sep-2023	dlpnoSP_TSH1-2	García-Padilla, Eduardo	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; autoaux	-1133.92850271; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3i ch3i-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-
	7-Mar-2024	SP_B7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1331.4860574; Eh
	30-Jun-2020	i461218	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-190.04131529; eV
	30-Jun-2020	i461216	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-189.82714387; eV
	30-Jun-2020	i461213	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-190.33284275; eV

Results 16701-16710 of 103542 (Search time: 0.01 seconds).