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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt3 Pt3-CH2CH2CH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-67.68308635; eV
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CHCH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-551.17443052; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CH2CHCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-550.79778699; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CH2CHCH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-550.29702679; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-CH2CH2CH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-535.69543473; eV
	14-Oct-2024	/Cu_Metal/Cu_111 H2_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-253.66369622; eV
	14-Oct-2024	/Cu_Metal/Cu_111 H_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-250.55001368; eV
	13-May-2025	eInt5O_singlet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D) GENECP	-2355.44245309; Eh
	29-Oct-2025	/S9/S9_opt ts_s9_ts1n_4	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.39147483; Eh
	17-Jul-2025	/Pt3 Pt3-CH2CH2CH3-TS2-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-67.58906481; eV

Results 1661-1670 of 2835 (Search time: 0.001 seconds).