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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Nov-2024	/Tetracene/Trimers Trimer_ABE	Ionut Octavian, Stan	GronOR; 23.00; under active development	NOCI	NOCI-Fragments	-	-2066.45663342; Eh
	26-Nov-2024	/Tetracene/Trimers Trimer_ABD	Ionut Octavian, Stan	GronOR; 23.00; under active development	NOCI	NOCI-Fragments	-	-2066.46716791; Eh
	20-Mar-2025	/MechanismA_Bromide THF	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-232.391928688; Eh
	13-May-2025	eInt5N_singlet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D) GENECP	-2355.44164914; Eh
	31-Mar-2025	/TD-DFT_Calculations Mo0H_Trip_TD-DFT	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP; TD-FC	LANL2DZ 6-31G(D,P) GEN	-6579.3306725; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CHCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-551.17146037; eV
	26-Nov-2024	/Ethene Ethene_Stack_Disordered	Ionut Octavian, Stan	GronOR; 23.00; under active development	NOCI	NOCI-Fragments	-	-1170.49659455; Eh
	26-Nov-2024	/Tetracene/Trimers Trimer_ABC	Ionut Octavian, Stan	GronOR; 23.00; under active development	NOCI	NOCI-Fragments	-	-2066.45958541; Eh
	9-Sep-2024	/Mecanism_Fig_2 Int_III	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D,P) GENECP	-1992.98132274; Eh
	9-Sep-2024	/Mecanism_Fig_2 TS_I-III	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) GENECP	-1992.97148313; Eh

Results 1641-1650 of 2835 (Search time: 0.001 seconds).