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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Feb-2018	/BP_Opt/PrLu_NoLigands/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP; TZ2P	-
7-Feb-2018	/B3LYP/PrGd/Exp/Mod_Conv Mod_Conv	González Fabra, Joan	ADF; 2017	Single point	DFT	TZP	-
7-Feb-2018	/SpinOrbit/PrLu_NoLigands/Exp Exp	González Fabra, Joan	ADF; 2017	Single point	DFT	TZP	-
7-Feb-2018	/BP_Opt/PrLu/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZ2P; TZP	-
9-Nov-2018	/vacuum/complexes nme3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-602.242222373; Eh
9-Nov-2018	/vacuum/complexes nme3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-487.235690877; Eh
9-Nov-2018	/noDisp/complexes sin-pcl3wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2355.9082076; Eh
31-Jan-2018	Mg_PHI	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	-	-	-3139.67323582; eV
1-Feb-2018	VO2P2O7_bulk	López, Núria	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-819.03791944; eV
11-Apr-2021	/Diels_Alder add-dma9-bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-999.920409470; Eh

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