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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/Cs_move 2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1342.60815753; eV
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2/slow_growth/Cs_move 3	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1342.50673642; eV
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2/slow_growth/Cs_move 0	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1289.85740070; eV
	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
	11-Jul-2022	/redCO2 OD-Cu-254-OCCHOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1913.43900499; eV
	10-Jul-2022	/redCO2 Cu(100)-p(3x3)-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-356.62482975; eV
	11-Jul-2022	/redCO2 OD-Cu-254-OCCHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1909.40753289; eV
	10-Jul-2022	/frequencies frq-OD-Cu-254-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1910.60939595; eV

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