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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jun-2021	Ta2H2-one_N-bridge	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1530.21281568; Eh
	23-Jun-2021	Ta2H2(C5Me4H)2Cl4	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-878.738358270; Eh
	23-Jun-2021	NN_bond_breaking_TS	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1529.01704125; Eh
	23-Jun-2021	NH_intermediate	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1530.16457749; Eh
	10-Mar-2021	/NEUTRAL 2b2pin-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-900.9749634; Eh
	23-Jun-2021	H2	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-1.17853938133; Eh
	11-Oct-2023	Zr6-TS1-intra-prima	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4483.45948438; Eh
	14-Oct-2021	/STEP-A/MeOH TSC	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1618.36590500; Eh
	14-Oct-2021	/STEP-A/MeOH TSB	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1131.33849545; Eh
	23-Jun-2021	Ta2H2-NN_di	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1530.19077477; Eh

Results 631-640 of 2546 (Search time: 0.001 seconds).