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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Feb-2023	D₁	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-3420.49670788; Eh
	15-Feb-2023	TS2_A	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-3420.47373181; Eh
	15-Feb-2023	1a	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-576.878141924; Eh
	15-Feb-2023	PF₆-	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-940.721132902; Eh
	15-Feb-2023	N₂	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-109.521834845; Eh
	15-Feb-2023	HF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-100.423110602; Eh
	24-Jul-2023	/Isomerization_SP Intermediate1_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5488136; Eh
	24-Jul-2023	/Isomerisation TS1_Iso	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.33865845; Eh
	24-Jul-2023	/Isomerisation Intermediate1	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.38530383; Eh
	24-Jul-2023	/C-H_activation_SP Reactant_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1353.8188984; Eh

Results 1041-1050 of 12354 (Search time: 0.003 seconds).