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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-C	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-477.58197408; eV
	29-Oct-2025	/S9/S9_opt s9_ts5oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-4005.46855672; Eh
	29-Oct-2025	/S9/S9_opt s9_ts1o_2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.39753008; Eh
	27-Aug-2025	/Mechanism_A fig1_intII_h2	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-458.469433356; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-C3H8-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-550.31834636; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-CH2+CHCH3	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-526.27037889; eV
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-triplet-INT1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-3606.94058522; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-TS3o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.94136830; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-TS3n	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.95139578; Eh
	9-Sep-2024	/Mec_Figure-S10_S2-triplet s2-2-int1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-1217.88723136; Eh

Results 1741-1750 of 2835 (Search time: 0.001 seconds).