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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/B3LYP/PMo P01Mo09O34-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2_1/slow_growth/Cs_move 4	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1371.46190214; eV
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2_1/slow_growth/Cs_move 0	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/slow_growth/Li_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	-	-1378.05897055; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_SS_IP/slow_growth/Li_move 4	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1377.28809732; eV
	26-Aug-2024	pyrrole_phenyl_ethynyl_HLT_b3lyp_gd3bj_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-2475.1534076; Eh
	26-Aug-2024	pyrrole_phenyl_ethynyl_HLT_m062x_ccpvtz	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	CC-PVTZ	-2474.1254131; Eh
	26-Aug-2024	pyrrole_phenyl_ethynyl_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2474.52820136; Eh
	16-Jan-2026	/FG_dataset/aromatics/pt/111 pt-6611-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-367.50938500; eV
	29-Aug-2024	/NF-BM NF-BM-Comp	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1786.21073709; Eh

Results 79571-79580 of 104126 (Search time: 0.049 seconds).