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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Mar-2023	bdc_linker+co2_gas_phase	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-134.88069843; eV
	2-Mar-2023	hco2_gas_phase	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-23.82984229; eV
	2-Mar-2023	Bi-UiO-66_h_co2	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-1334.06690817; eV
	2-Mar-2023	Bi-UiO-66-CN_ocho	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-1294.06831247; eV
	2-Mar-2023	bi001_surface	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-816.35604048; eV
	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
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-Cu2OH-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-561.79929471; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-Cu2OH-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-561.28196237; eV
	7-Mar-2023	TS_XI-XII	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	UB3LYP	6-31G(D,P) SDD GEN	-1365.26130788; Eh
	7-Mar-2023	Int-XIII	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1441.77121707; Eh

Results 28631-28640 of 101953 (Search time: 0.017 seconds).