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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/AuPd-CuPd-NiAl Cu3Pd(100)-p(3x3)-Cu-CO-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-312.37400422; eV
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiT3_CisDD_to_TransDU_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-3863.80090512; Eh
	7-Apr-2019	/Catalytic_cycle_4 T4Anti_Re_Down_Cis_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1858.07061391; Eh
	19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BC1	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.89290409; Eh
	19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BA2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.90005365; Eh
	19-Sep-2018	/0_electrons/1_H+/Mo2O2S8H A2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.93216777; Eh
	3-Oct-2019	DMF_sp2_ts_pdpme32_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.29214133; Eh
	3-Oct-2019	DMF_sp2_ts_pdpme3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.15507409; Eh
	22-Dec-2021	/MainMechanism/Hf Int4	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-21.11788820; Eh
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiI1_CisDD_to_TransDU_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1098.97159709; Eh

Results 25821-25830 of 103928 (Search time: 0.016 seconds).