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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Feb-2023	E	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G SDD GENECP*	-2949.12612003; Eh
	15-Feb-2023	3a	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-882.182063728; Eh
	24-Jul-2023	/C-H_activation_SP Isomer_I+AcOH_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1353.8225982; Eh
	24-Jul-2023	/C-H_activation Isomer_I	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.43446833; Eh
	7-Mar-2024	TS1-2-S	Díaz Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	DEF2TZVP	-2617.0221716; Eh
	15-Feb-2023	TS1_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-4178.8977178; Eh
	15-Feb-2023	B_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-4178.9151399; Eh
	15-Feb-2023	D	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-4361.25713665; Eh
	15-Feb-2023	1a_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-577.1079952; Eh
	15-Feb-2023	3a_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-882.5161591; Eh

Results 991-1000 of 12354 (Search time: 0.003 seconds).