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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Feb-2018	/BP_Opt/LaPr_NoLigands/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
7-Feb-2018	/BP_Opt/PrLu/Inv Inv	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP; TZ2P	-
7-Feb-2018	/BP_Opt/PrGd/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
7-Feb-2018	/SpinOrbit/PrLu/Exp Exp	González Fabra, Joan	ADF; 2017	Single point	DFT	TZP	-
9-Nov-2018	/vacuum/complexes nme3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-653.258430941; Eh
23-Aug-2018	/slabs/islanding/ni3p2 3_6_102	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-630.77606219; eV
4-Mar-2020	/singlet_triplet_mechanism/3ts_u2o4_4py_wa 3ts_u2o4_4py_wa	Petrus, Enric	ADF; 2016	Transition state	PBE	TZP	-
30-Jan-2018	Mg_BCN	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	-	-	-1907.83846914; eV
4-Jan-2022	/Starting_Materials/opt/Single_Points Panti_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GEN	-809.4022821; Eh
7-Feb-2018	/BP_Opt/LaPr/Inv Inv	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-

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