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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2020	Fe(NCS)(SBPy3)-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D) GENECP	-1663.22004164; Eh
	30-Sep-2020	Fe(NCS)(SBPy3)-triplet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1663.17736270; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-573.391252352; Eh
	30-Sep-2020	Fe(Lopen)(MeCN)-quartet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1344.62582785; Eh
	30-Sep-2020	Fe(Lopen)(MeCN)-sextet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1344.64177602; Eh
	30-Sep-2020	Fe(Lopen)(MeCN)-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1344.63949228; Eh
	30-Sep-2020	Fe(NCS)(SBPy3)-quintet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1663.21738438; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-977.731010555; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-916.292780733; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-sch2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-686.801805571; Eh

Results 7801-7810 of 13266 (Search time: 0.01 seconds).