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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_fs/fe_n3c1_2_fs_N5/bader sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-660.56283241; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ho2/fe_n3c1_2_ho2_N1/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.89428059; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_fs/fe_n3c1_2_fs_N5/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-660.60067030; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ho2/fe_n3c1_2_ho2_N3/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.64416857; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ho2/fe_n3c1_2_ho2_N1/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.93280489; eV
	19-Nov-2024	/Ag/MD/K_72_H2O_CO2_1/slow_growth/K_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	-	-1373.75850691; eV
	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
	25-Apr-2024	/Ag/111/Cs_3_H2O/NEB/COOH+H2O_e_CO TS	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-260.29630188; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/NEB/CO2+H2O_e_COOH freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-258.27542523; eV
	19-Nov-2024	/Ag/cluster_calcs/Ba/5_H2O/5_7000 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.73929974; eV

Results 92131-92140 of 92323 (Search time: 0.052 seconds).