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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CH2CHCH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-550.79205762; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CH2CH2CH3-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-549.89750884; eV
	31-Mar-2025	/CASSCF_Calculations_on_XII_reduced_species Mo3H_Trip_CASSCF_12_12	Puiggalí I Jou, Jordi	Molcas; 23.10	Single point	CASSCF	LANL2DZ 6-31G	-
	9-Jun-2025	ss1-H	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3588.48381836; Eh
	13-May-2025	ipTS3-4N_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.63137302; Eh
	17-Jul-2025	/Pt3 Pt3-CH2CH2CH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-67.63635662; eV
	17-Jul-2025	/Pt3 Pt3-CH2CH2CH3-TS2-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-67.61517487; eV
	27-Aug-2025	/Mechanism_A fig1_int_V	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-2772.23921296; Eh
	27-Aug-2025	prod_B	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-968.588661575; Eh
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Mo_3Mo-O(H)-Wbelt_sing_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.16621275; Eh

Results 1681-1690 of 2835 (Search time: 0.001 seconds).