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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni3p1_ni2p/c2h2 6	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-660.30438829; eV
	13-Jul-2018	TS10t-11t-C3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3434.52735791; Eh
	13-Jul-2018	TS10t-11t-C4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3434.53551739; Eh
	13-Jul-2018	CuOAc2_dimer	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1307.12793871; Eh
	11-Apr-2021	/Diels_Alder dma9-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-618.330124589; Eh
	4-Jan-2022	/Starting_Materials/opt collidine-H_Cl	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) 6-31G+(D) GEN	-827.104573457; Eh
	23-Jul-2018	/Surfaces Ni111-9H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-281.90375886; eV
	23-Jul-2018	/Surfaces Pd111-9H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-273.62178343; eV
	4-Mar-2020	/singlet_triplet_mechanism/3_u2o2oh2_4py 3_u2o2oh2_4py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	4-Mar-2020	/singlet_triplet_mechanism/h2o h2o	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-

Results 12521-12530 of 104079 (Search time: 0.009 seconds).