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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/K_72_H2O_CO2_SS_IP/slow_growth/K_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	-	-1376.20896061; eV
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2/slow_growth/Cs_move 1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1290.99321317; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_CO2/sg/CO2_COOH 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	-	-1378.06538635; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_8300	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-72.99045294; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_8400	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.12996809; eV
	10-Sep-2025	/System_S_with_the_silyl_group_ Sb	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1984.37036222; Eh
	10-Sep-2025	Li(THF)3TMP	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-1113.62017026; Eh
	6-Sep-2024	/BP86/PMo P00Mo03O11-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/B3LYP/Mo Mo02O10-8H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/group3N/cd/0001 cd-39N4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-105.06962076; eV

Results 85081-85090 of 104079 (Search time: 0.051 seconds).