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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-2TMP-partial-diss_TS10	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2247.40289453; Eh
	19-Mar-2021	NaFe-2TMP-partial-diss_TS9	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2247.40996664; 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-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
	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-I3	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1782.66842005; Eh
	19-Mar-2021	NaFe-Tol-TS	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1782.65185026; Eh
	6-Aug-2022	/reaction_profile NaCo-Cobaltallation-New-ts-dispF	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3655.39310853; Eh
	6-Aug-2022	/reaction_profile NaCo-Cobaltallation-New-ts-dispB	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3655.44887734; Eh
	6-Aug-2022	/monometallic_sodiation/TS Na2-ben-C6F5H-Int-ts-disp-Bb	Mu, Manting	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3031.56604874; Eh

Results 111-120 of 148 (Search time: 0.001 seconds).