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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jun-2023	Int1b_	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1692.30508810; Eh
8-Nov-2018	/water/complexes aq-xefecl3-bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1520.4180787; Eh
22-Jul-2018	/ExcitedState/1T_State 1T_State	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-3.84886214; Eh
22-Jul-2018	/ExcitedState/10S_State 10S_State	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
22-Jul-2018	/ExcitedState/2S_State 2S_State	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
4-Jan-2022	/CH2OH_rotation_isomers/opt D_syn_to_Ddoubleprime_syn	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.21327311; Eh
11-Feb-2022	TpBr3Cu_HNSi_s_v2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2487.80218887; Eh
28-Jan-2019	Red_I6	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1939.61833672; Eh
2-Aug-2018	MDsnap_trimer2_4740	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.06477329; eV
28-Jan-2019	Red_T9	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1939.58571273; Eh

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