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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	nox_w3_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-552.9710241; Eh
	26-Aug-2024	nox_w2_HLT_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-476.4714375; Eh
	26-Aug-2024	nox_w3_HLT_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-552.9410635; Eh
	26-Aug-2024	nox_w3_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-552.780522754; Eh
	26-Aug-2024	nox_w4_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-629.209685418; Eh
	26-Aug-2024	nox_w2_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-476.344330409; Eh
	30-Aug-2024	/gas tbubp	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-285.94398179; eV
	30-Aug-2024	/gas tbu	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-214.13711668; eV
	30-Aug-2024	/gas cy	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-291.65084564; eV
	6-Sep-2024	/M06L/PMo P01Mo12O40-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 78471-78480 of 104126 (Search time: 0.047 seconds).