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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-CH2CHCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-68.31753712; eV
	17-Jul-2025	/Pt2-C3N4 Pt2-C3N4-CH2CHCH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-540.74587102; eV
	17-Jul-2025	/Pt4 Naked_Pt4	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-13.06198507; eV
	12-Sep-2025	TS_GH	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4651.53681149; Eh
	12-Sep-2025	TS_AB	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4159.00687320; Eh
	12-Sep-2025	B	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4159.01263100; Eh
	9-Sep-2024	/Sulfure_activation_structures s8_triplet-open	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-3185.32105550; Eh
	9-Sep-2024	/Sulfure_activation_structures s8-F_anion	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3285.29912020; Eh
	9-Sep-2024	/Sulfure_activation_structures s2_singlet	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-796.279781395; Eh
	9-Sep-2024	/Sulfure_activation_structures s2_triplet	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-796.314857856; Eh

Results 2001-2010 of 2835 (Search time: 0.001 seconds).