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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Oct-2023	/Single_Point II_c4_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5783727; Eh
	26-Feb-2024	ch3cooch3-sime3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-677.772373055; Eh
	26-Feb-2024	ch3cooch3-co-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-381.687128081; Eh
	26-Feb-2024	ch3cooch3-o-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-343.812283202; Eh
	20-Jan-2023	/Vibrational_frequencies/molecules CO2	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Frequencies	DFT	-	-22.96030928; eV
	20-Jan-2023	/DOS CoHAP	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Single point	DFT	-	-
	20-Jan-2023	/DOS HAP	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Single point	DFT	-	-
	30-Jun-2023	Pt-3xN6-Pt-4xN6-6.99_13	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1970.52776524; eV
	30-Jun-2023	Pt-3xN6-Pt-4xN6-6.77_12	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1970.59576183; eV
	30-Jun-2023	Pt-3xN6-Pt-4xN6-8.18_18	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1970.56181357; eV

Results 40231-40240 of 103083 (Search time: 0.024 seconds).