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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom5_w4_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3679.7617701; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom6_w4_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3679.7643758; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom5_w4_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-3678.78335274; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom6_w3_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-3602.34156273; Eh
	16-Jan-2026	/FG_dataset/aromatics/pt/111 pt-55N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-354.20583386; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Propane-2-thione/top_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1134.82113736; eV
	6-Sep-2024	/B3LYP/PMo P01Mo09O31-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/PMo P01Mo09O34-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2_1/slow_growth/Cs_move 1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1371.55064168; eV
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2_1/slow_growth/Cs_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	-	-1320.88225440; eV

Results 78411-78420 of 104126 (Search time: 0.045 seconds).