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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2022	/redCO2 Cu(100)-p(3x3)-HCOOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-350.62393328; eV
	10-Jul-2022	/redCO2 Cu(211)-CO-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-155.21091388; eV
	10-Jul-2022	/redCO2 Cu(100)-H-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-128.94625288; eV
	10-Jul-2022	/redCO2 Cu(110)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-119.63857881; eV
	17-Jul-2022	/redCO2 Cu(110)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-126.22986276; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/COOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-263.44523355; eV
	4-Sep-2024	/1L I9c_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-992.236920178; Eh
	4-Sep-2024	/1L TS4t_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD DEF2TZVP GEN	-992.208858813; Eh
	4-Sep-2024	/1L TS4c_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD DEF2TZVP GEN	-992.205135296; Eh
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/4_1/COOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-262.05681825; eV

Results 77891-77900 of 104126 (Search time: 0.048 seconds).