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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-May-2023	TS_G1	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3784.91955237; Eh
	18-May-2023	TSw	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G(D,P) GEN	-303.097014640; Eh
	18-May-2023	H2O	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-76.4249493911; Eh
	28-Dec-2020	TS_O-transfer-CyH_dimer_Zr(OO)Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3867.99627137; Eh
	28-Dec-2020	TS_Oa-transfer-CyH_(TS-3B)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2127.09824905; Eh
	28-Dec-2020	Zr(OH)(OOH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.88681940; Eh
	11-Nov-2022	Ta_Sulfido_TSBC_singlet	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	LANL2DZ 6-31G(D,P) GENECP	-1962.50460086; Eh
	11-Nov-2022	Ta_Sulfido_4	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	LANL2DZ 6-31G(D,P) GENECP	-3382.80281926; Eh
	11-Oct-2023	Zr-Cl2-OH	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4092.13299451; Eh
	18-May-2023	D-Aq	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2044.04332404; Eh

Results 741-750 of 2546 (Search time: 0.001 seconds).