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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2021	NaFe-Dioxane_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	-3941.34631050; Eh
	19-Mar-2021	NaFe-Dioxane_TS8	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3941.37354104; Eh
	19-Mar-2021	NaFe-brTMP	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2712.29683707; Eh
	19-Mar-2021	NaFe-tTMP	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2712.29739579; Eh
	19-Mar-2021	Fe-TMP-HMDS	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1405.15305069; Eh
	19-Mar-2021	Fe-2TMP	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-940.368481810; Eh
	19-Mar-2021	NaFe-1TMP-partial-diss_TS3	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2712.19370946; Eh
	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_TS1	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2712.22227836; Eh
	19-Mar-2021	NaFe-1TMP_TS3	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2712.21222951; Eh

Results 51-60 of 103 (Search time: 0.001 seconds).