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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Mar-2025	/TD-DFT_Calculations P2W15Mo3_VIII_2Mo-O(H)-Wbelt_Trip_TD_DFT	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP; TD-FC	LANL2DZ 6-31G(D,P) GEN	-6576.5391715; Eh
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_3Mo-O(H)-Wbelt_2Wcap-O(H)-Wbelt_sing_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.18854174; Eh
	18-Dec-2025	I1-Oterminal	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1915.10566083; Eh
	18-Dec-2025	I2-Oterminal	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1991.44743276; Eh
	18-Dec-2025	TS1-Oterminal	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP GEN	-1915.04343546; Eh
	18-Dec-2025	TS1-Oterminal	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP GEN	-1991.44127950; Eh
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CH2CH2CH3-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-549.87801278; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-C3H8-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-535.70832398; eV
	13-May-2025	eMECP4-5_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2355.32274189; Eh
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Mo_3Mo-O(H)-Wbelt_trip_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.17132745; Eh

Results 1601-1610 of 2835 (Search time: 0.001 seconds).