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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_azido_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-3899.49232691; Eh
	6-Sep-2024	/B3LYP/PMo P01Mo09O34-3H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	23-Jul-2025	/TiO2(110)/CxHyS/Propane-2-thione/top_Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1134.82852864; eV
	29-Aug-2024	/NF-BM NF-BM-PA	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1441.17255480; Eh
	29-Aug-2024	/DT-BM DT-BM-TS2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	CC-PVTZ	-1672.32716685; Eh
	29-Aug-2024	/DT-BM NF-BM-R1	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-432.226528694; Eh
	29-Aug-2024	/NF-BM NF-BM-TS1	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-1441.15792398; Eh
	29-Aug-2024	/NF-BM NF-BM-P2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-903.841792117; Eh
	29-Aug-2024	/NF-BM NF-BM-R2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-548.068467486; Eh
	29-Aug-2024	/DT-BM NF-BM-R3_P3	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-460.845013373; Eh

Results 80161-80170 of 104126 (Search time: 0.057 seconds).