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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Oct-2017	/Other_Phosphines 5-I-PPh3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-3522.20750246; Eh
26-Oct-2017	/Toluene Toluenerad	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-271.002248804; Eh
8-Nov-2018	/water/complexes aq-sime3tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-625.9354926; Eh
28-Jan-2019	Sys1_I2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1658.78809302; Eh
28-Jan-2019	Sys1_I3	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1549.36276545; Eh
28-Jan-2019	Sys1_I4	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1549.35563674; Eh
28-Jan-2019	Sys2_T1	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1850.50685509; Eh
26-Oct-2017	/THF 1-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1797.83835250; Eh
28-Jan-2019	Sys2_T2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1850.51909049; Eh
11-Apr-2021	/N_sulfonylguanidine sa-ptol-mix	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-875.353076211; Eh

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