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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2023	/H2O2/12-hydride-shift Jo	Mu, Manting	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D,P) 6-31+G(D,P) GEN	-1235.05868709; Eh
	19-Nov-2023	/H2O2/12-hydride-shift HRR	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D,P) 6-31+G(D,P) GEN	-1234.94432354; Eh
	19-Nov-2023	/TBHP/12-hydride-shift Jp	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	SDD 6-31G(D,P) 6-31+G(D,P) GEN	-1007.44050825; Eh
	6-Aug-2022	/intermediates Na3-HMDS3-disp-f-prod-2C6F5	Mu, Manting	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2815.43760846; Eh
	6-Aug-2022	/intermediates Na3-HMDS3-disp-f-prod	Mu, Manting	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2961.10050710; Eh
	6-Aug-2022	/intermediates Na2-1ben	Mu, Manting	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2303.35362248; Eh
	19-Nov-2023	/TBHP/proton-shuttle-intra TSpHOTf-enolOTf	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) 6-31+G(D,P) GEN	-2353.59829367; Eh
	19-Nov-2023	/H2O2/12-hydride-shift TSI-H’SS	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) 6-31+G(D,P) GEN	-1234.92231918; Eh
	19-Nov-2023	/H2O2/12-hydride-shift TSH’-HSR	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) 6-31+G(D,P) GEN	-1234.92222419; Eh
	19-Nov-2023	/H2O2/12-hydride-shift TSH’-HRR	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) 6-31+G(D,P) GEN	-1234.92324914; Eh

Results 571-580 of 885 (Search time: 0.002 seconds).