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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Aug-2025	PhO2S-OK	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-1455.15988057; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CHCH3-C2_(H_migration_1)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-550.75936252; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-C3H8-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-535.71580925; eV
	14-Oct-2024	/Cu_Metal/Cu_111 CO_ads_t_rPBE	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-210.46299427; eV
	31-Mar-2025	/CASSCF_Calculations_on_XII_reduced_species Mo3H_Quin_CASSCF_12_12	Puiggalí I Jou, Jordi	Molcas; 23.10	Single point	CASSCF	LANL2DZ 6-31G	-
	14-Oct-2024	/Cu_Metal/Cu_111 CO2_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-269.99538084; eV
	29-Oct-2025	/S9/S9_opt s9_ts4oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.46665892; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-C3H8-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1267.97133209; eV
	13-May-2025	CH3CH2CH3	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-119.149680404; Eh
	27-Aug-2025	prod_A	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-968.616530566; Eh

Results 1671-1680 of 2835 (Search time: 0.002 seconds).