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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Oct-2024	/Cu_Metal/Cu_111 Cu111_slab	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-246.78208582; eV
	13-May-2025	eInt4ON_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2355.33267536; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CH2CH3-TS2-1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-549.83745442; eV
	20-Mar-2025	/MechanismA_Bromide I6_triplet	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3266.6246297; Eh
	20-Mar-2025	/MechanismA_Bromide I5	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3772.98527809; Eh
	9-Jun-2025	ss1-2H-2e	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-3589.25166927; Eh
	20-Mar-2025	/MechanismA_Bromide TS2	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3772.94818439; Eh
	20-Mar-2025	/MechanismA_Bromide I6	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3266.68627494; Eh
	26-Nov-2024	/Tetracene/Trimers Trimer_PBF	Ionut Octavian, Stan	GronOR; 23.00; under active development	NOCI	NOCI-Fragments	-	-2066.46163418; Eh
	26-Nov-2024	/Tetracene/Trimers Trimer_CBE	Ionut Octavian, Stan	GronOR; 23.00; under active development	NOCI	NOCI-Fragments	-	-2066.45888962; Eh

Results 1571-1580 of 2835 (Search time: 0.001 seconds).