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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Apr-2019	/Catalytic_cycle_1 I1_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1473.63619058; Eh
	7-Apr-2019	/Catalytic_cycle_1 T1_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1473.62172308; Eh
	7-Apr-2019	/Catalytic_cycle_1 T1_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1473.62566406; Eh
	28-May-2022	/AuPd-CuPd-NiAl AuPd3(100)-p(3x3)-Pd-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-355.00414323; eV
	13-Apr-2021	3O-doped-Ni(100)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-416.46848637; eV
	19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BB5	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25626421; Eh
	19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BB4	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25931377; Eh
	19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BB8	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25277072; Eh
	3-Oct-2019	thf_dosmet240pf3new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-4021.2410075; Eh
	3-Oct-2019	thf_dostransPh240	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-4811.9643696; Eh

Results 32141-32150 of 104079 (Search time: 0.019 seconds).