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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2021	NaFe-1TMP-partial-diss_TS2	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2712.20041211; Eh
	19-Mar-2021	NaFe-1TMP-partial-diss_TS4	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2712.19238771; Eh
	19-Mar-2021	NaFe-Tol-I5	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1373.55479028; Eh
	19-Mar-2021	NaFe-Tol-P	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2574.69269310; Eh
	19-Mar-2021	NaFe-Tol-I6	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1373.59258594; Eh
	19-Mar-2021	NaFe-Tol-I4	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1782.66837189; Eh
	22-Mar-2020	/TPSS_BS1_optimized_structures tpss_pha_prod1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RTPSSTPSS	6-31G(D,P) SDDALL GEN	-2742.63122344; Eh
	22-Mar-2020	/TPSSh_BS1_optimized_structures ga_tpssh_dmadprod	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RTPSSh	6-31G(D,P) SDDALL GEN	-2967.12668213; Eh
	22-Mar-2020	/TPSSh_BS1_optimized_structures ga_tpssh_dmadtsa	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RTPSSh	6-31G(D,P) SDDALL GEN	-2967.09930923; Eh
	22-Mar-2020	/B3LYP_BS1_optimized_structures b3l_pha_prod1	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2742.36762849; Eh

Results 191-200 of 347 (Search time: 0.001 seconds).