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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Apr-2025	TS1R_-_H	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVDZ LANL2DZ GEN	-18733.0318081; Eh
	11-Apr-2025	TS1S-H	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVDZ LANL2DZ GEN	-18733.030828; Eh
	11-Apr-2025	C	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.55211344; Eh
	22-Jul-2025	spx_Cu2Cl4-sing_20250722194212	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5122.48789613074860; Eh
	22-Jul-2025	spx_I-1e-sing_20250722195539	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5744.41016936811775; Eh
	20-May-2025	TDDFT_PhSO2I	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-1077.5612642; Eh
	20-May-2025	opt_PhSO2I	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1077.67045443; Eh
	20-May-2025	TDDFT_cyclohexene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-234.4187472; Eh
	20-May-2025	opt_cyclohexene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-234.510125649; Eh
	20-May-2025	TDDFT_pentene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-196.3320707; Eh

Results 11871-11880 of 12842 (Search time: 0.008 seconds).