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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/Li_72_H2O_SS_IP/slow_growth/Li_move 2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1378.46480961; eV
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2_1 run1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1373.24332027; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_SS_IP run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1378.32120991; eV
	19-Nov-2024	/Ag/211/K_3_H2O/CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-215.32118320; eV
	19-Nov-2024	/Ag/211/K_3_H2O/CO2 freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-223.06645195; eV
	16-Jan-2026	/FG_dataset/aromatics/pt/111 pt-6611-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-367.24183689; eV
	29-Aug-2024	/DT-BM DT-BM-RA2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1672.35041598; Eh
	29-Aug-2024	/DT-BM DT-BM-INT	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1672.34538350; Eh
	29-Aug-2024	/DT-BM DT-BM-RA1	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-893.083780922; Eh
	29-Aug-2024	/DT-BM DT-BM-TS1	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	CC-PVTZ	-1672.33928354; Eh

Results 77261-77270 of 104126 (Search time: 0.045 seconds).