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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/AsMo As01Mo03O13-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.18011812; Eh
	13-Oct-2020	AC_TS_BrCH	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-699.94633243; eV
	18-Feb-2021	/ORCA_DLPNO/FormicAcid TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.54937928; Eh
	18-Feb-2021	/ORCA_DLPNO/Heptane TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.50870455; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-916.292780733; Eh
	9-Oct-2020	Ni1-In2O3-i03-green	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1106.45894861; eV
	9-Oct-2020	Ni1-In2O3-i03-blue	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1106.58129325; eV
	9-Oct-2020	Ni1-In2O3-i21	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1130.61888107; eV
	9-Oct-2020	Ni1-In2O3-i03-red	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1107.10341733; eV
	9-Oct-2020	Ni1-In2O3-i22	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1131.23093217; eV

Results 26591-26600 of 103529 (Search time: 0.03 seconds).