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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Mar-2025	/MechanismA_Chloride I5-Cl	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3774.77328080; Eh
	20-Mar-2025	/MechanismA_Chloride I4-Cl	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3048.73902358; Eh
	20-Mar-2025	/MechanismA_Chloride TS2-Cl	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3774.73237410; Eh
	20-Mar-2025	/MechanismA_Iodide TS2-I	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3771.16812563; Eh
	25-Nov-2024	/Tetracene/Dimers Dimer_BD	Ionut Octavian, Stan	GronOR; 23.00; under active development	NOCI	NOCI-Fragments	-	-1377.64557594; Eh
	17-Jul-2025	/Pt4-Al2O3 Pt4-Al2O3-C3H8-TS1-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1262.21801255; eV
	24-Jul-2024	model_MOF-545	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RwB97XD	GEN	-6536.16207019; Eh
	31-Mar-2025	/P2W15Mo3_XII Mo3H_quin	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.36265932; Eh
	24-Jul-2024	SiW12	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	GEN	-4114.99612714; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-CHCCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-541.86874985; eV

Results 1431-1440 of 2835 (Search time: 0.001 seconds).