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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2/slow_growth/CO2_COOH 6	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1370.67962383; eV
	19-Nov-2024	/Ag/MD/N_CH3_4_72_H2O_CO2 run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1516.47258369; eV
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2 run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1343.94548602; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-254-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1849.37999270; eV
	10-Jul-2022	/solvation sol-on-Cu(100)-p(3x3)-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-344.19979021; eV
	10-Jul-2022	/redCO2 OD-Cu-277-OCHCH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1914.02041321; eV
	10-Jul-2022	/frequencies frq-OD-Cu-254-OCHCH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1914.31097842; eV
	10-Jul-2022	/redCO2 OD-Cu-277-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1892.64793957; eV
	10-Jul-2022	/frequencies frq-Cu(100)-p(3x3)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-327.60064033; eV
	26-Aug-2024	partial_wnox_out_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	CC-PVTZ	-2475.6058521; Eh

Results 77281-77290 of 104126 (Search time: 0.046 seconds).