ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
2
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jun-2021	(Ta(NPh)Cp_Cl2)2	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1529.08647446; Eh
	23-Jun-2021	H2_elimination_TS	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1530.16578890; Eh
	23-Jun-2021	Ta2H2(C5H4SiMe3)2Cl4	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-810.350390533; Eh
	23-Jun-2021	Ta2H2_mono-to-di_PhNNPh	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1530.14061214; Eh
	23-Jun-2021	Ta2H2-two_N-bridge	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1529.04760950; Eh
	23-Jun-2021	Ta2H2-mono_PhNNPh	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1530.15262654; Eh
	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

Results 1-10 of 15 (Search time: 0.0 seconds).