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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jan-2020	Fe-u	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1906.79620121; eV
	19-Jan-2022	/benchmark-Hubbard 4O-doped-Ni(100)-3x3-OCCH2-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-232.74258357; eV
	3-May-2020	3_u2o2oh2_4py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	3-May-2020	hpy	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-2.59818599; Eh
	30-Sep-2021	/Water/TS_water ch3sh-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-553.973470286; Eh
	30-Sep-2021	/Water/TS_water ch3oh-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-576.105976085; Eh
	30-Sep-2021	/Water/TS_water ch3sh-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-837.651333114; Eh
	5-May-2020	6L-red-(Oₛₛ)OCCO(Oₛₛ)-site-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1860.56445592; eV
	5-May-2020	6L-red-(Oₛₛ)OCCO(Oₛₛ)-site-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1860.29098719; eV
	31-Jan-2020	CuCuI-pyr	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1960.53986067; eV

Results 19471-19480 of 103542 (Search time: 0.013 seconds).