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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Dec-2020	TS_MPS-Zr(OOH)-monomer	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GEN	-2562.19978177; Eh
	31-Dec-2020	TS_MPS-Zr(OO)Zr-dimer	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4303.10441391; Eh
	14-Oct-2021	/STEP-A/MeOH BpinBneop-OMe	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-898.247458803; Eh
	14-Oct-2021	/STEP-A/MeOH OMe	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-115.145738324; Eh
	18-Nov-2022	/U2@C60/U2@C60_O2/U2@C60-1singlet U2@C60-1singlet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-24.64089585; Eh
	21-Oct-2020	4	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GENECP	-
	21-Oct-2020	2	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GENECP	-
	10-Mar-2021	/PALLADIUM/TS 2a2pin-Pd-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1818.54923380; Eh
	10-Mar-2021	/SUBSTRACT PPh3	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-701.245503933; Eh
	28-Dec-2020	TS_Oa-transfer-CyH_dimer-Zr(OOH)(OH)Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3944.43214264; Eh

Results 511-520 of 2546 (Search time: 0.0 seconds).