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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Oct-2023	/Single_Point III_c17_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5703118; Eh
	20-Jan-2023	/Vibrational_frequencies/CoHAP CO2	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Frequencies	DFT	-	-712.66743794; eV
	30-Oct-2023	/Single_Point IV_c2_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5772725; Eh
	30-Oct-2023	/Single_Point IV_c1_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5783279; Eh
	30-Oct-2023	/Single_Point IV_c3_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5764168; Eh
	30-Oct-2023	/Single_Point IV_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5797077; Eh
	25-Jun-2024	/Intermediates/Ag/110 C4H10N2_20	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-274.32288323; eV
	25-Jun-2024	/Intermediates/Ir/110 C4H8S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-670.29190296; eV
	25-Jun-2024	/Intermediates/Ni/110 C4H8_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-436.15239704; eV
	25-Jun-2024	/Intermediates/Ru/10m11 CH3_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 41521-41530 of 103529 (Search time: 0.023 seconds).