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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Feb-2023	/Strained_Cu sCu100_-5_0_CO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-414.83091543; eV
	25-Jun-2024	/Intermediates/Rh/110 C8H10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-603.52894431; eV
	29-Jan-2024	Mo_TS3	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	6-Sep-2024	/BP86/Nb H5O2	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	30-Oct-2023	/Single_Point I_c21_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5820186; Eh
	30-Oct-2023	/Single_Point II_c1_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.578599; Eh
	30-Oct-2023	/Single_Point I_c20_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.583971; Eh
	30-Oct-2023	/Single_Point I_c22_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5808439; Eh
	30-Oct-2023	/Single_Point II_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5794332; Eh
	29-Sep-2025	/References/HSE-13_D3 nh3	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-21.16518330; eV

Results 39561-39570 of 103928 (Search time: 0.022 seconds).