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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Feb-2023	HPV14	Masip, Albert	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZ2P	-23.96123699; Eh
	22-Feb-2023	PV14	Masip, Albert	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZ2P	-23.23927949; Eh
	22-Feb-2023	Benzylaminium	Masip, Albert	ADF; 2019; 306	Geometry optimization	BP86	TZ2P	-3.78038169; Eh
	22-Feb-2023	PV14_(freq)	Masip, Albert	ADF; 2019; 306	Frequencies	PBE0 == Not Default ==	TZ2P	-
	17-Dec-2023	ts19_scan_178	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.24752628; eV
	6-Nov-2023	/Test_stability_Fe2Co2-WK Fe2Co2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-7321.94778083; Eh
	6-Nov-2023	/Co3W-WK C_Co3W(H)-OH2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-7288.33463434; Eh
	6-Nov-2023	/Co3W-WK AtoD_Co3W-OH	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-7287.68450635; Eh
	6-Nov-2023	/Co2Fe2-WK J_Co2Fe2-OH2	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-7321.64939622; Eh
	6-Nov-2023	/Co2Fe2-WK K_Co2Fe2-OH	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) 6-31G GENECP	-7320.97065774; Eh

Results 991-1000 of 2835 (Search time: 0.001 seconds).