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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Mar-2023	bi001_cooh	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-842.27293844; eV
	2-Mar-2023	UiO-66-CN_gas_phase	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	2-Mar-2023	co2_gas_phase	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-22.95973880; eV
	2-Mar-2023	bi001_h	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-819.25174633; eV
	2-Mar-2023	bi001_oco-	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Single point	DFT	-	-835.51566323; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuC2O4-1-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.44743626; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-CuCO-E-n03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-572.47571728; eV
	7-Mar-2023	TD-CAM_B3LYP_Int-III	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UCAM-B3LYP; TD-FC	DEF2TZVP	-2697.2918367; Eh
	7-Mar-2023	TD-CAM_B3LYP_Int-II	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UCAM-B3LYP; TD-FC	DEF2TZVP	-2697.3081993; Eh
	7-Mar-2023	TD-CAM-B3LYP_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UCAM-B3LYP; TD-FC	DEF2TZVP	-2773.7756335; Eh

Results 48891-48900 of 104124 (Search time: 0.034 seconds).