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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/N_carbons/tr_C4X0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.64464593; eV
	28-Aug-2024	tsc60cn_kcn4_attack2_rad_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D)	-7343.75331093; Eh
	28-Aug-2024	tsc120cn_2c_kcn4_radan_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D)	-7344.02189551; Eh
	28-Aug-2024	tsc120cn_4c_dissoc_an	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-4665.51980679; Eh
	28-Aug-2024	tsc120cn_4c	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-4665.51517198; Eh
	11-Sep-2024	TS(IIId-IVd)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1235.52374615; Eh
	11-Sep-2024	TS(IVd-VId)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1235.52367841; Eh
	11-Sep-2024	TS(IIId-Vd)	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G(D,P) GENECP	-1235.52347663; Eh
	11-Sep-2024	IIIe	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	SDD 6-31G(D,P) GENECP	-1473.33504109; Eh
	11-Sep-2024	IVe	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	SDD 6-31G(D,P) GENECP	-1473.33209866; Eh

Results 78161-78170 of 104126 (Search time: 0.045 seconds).