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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3ph2-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-393.981617171; Eh
	2-Aug-2018	MDsnap_mono_3960	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.31586228; eV
	2-Aug-2018	MDsnap_mono_4160	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.98498162; eV
	2-Aug-2018	MDsnap_mono_4080	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.24085734; eV
	30-Aug-2018	small_basis_B-2-I_NiIMes2_eta2PhI_fBr_nosolv_fixCI_solv	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2260.92973630; Eh
	30-Aug-2018	small_basis_C-5-Cl_NiIXy2_ClPh	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2552.46600091; Eh
	30-Aug-2018	small_basis_NiCOD2_NiCOD2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-793.490504758; Eh
	20-Feb-2024	/CsSnX3/CsSnBr3/Orthorhombic PBE-SOC-HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex	Single point	DFT	-	-76.44454787; eV
	8-May-2019	/Ni(I)N4 Ni(I)N4-CO2H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-674.54842817; eV
	2-Aug-2018	MDsnap_mono_4700	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.80628590; eV

Results 14101-14110 of 103542 (Search time: 0.012 seconds).