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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Oct-2023	/VO2_M1_config1_relaxed VO2_M_config1_gga-u	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Single point	DFT	-	-93.81096538; eV
	9-Oct-2023	/VO2_M1_relaxed VO2_M1_relaxed_gga	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Single point	DFT	-	-102.83414578; eV
	19-Mar-2026	/SiTaW Si01Ta01W08O34-2H-iso-35280	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-15.10482470; Eh
	19-Mar-2026	/PTaW P00Ta01W02O10-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.43377668; Eh
	25-Jun-2024	/Intermediates/Rh/110 C7H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-586.18969335; eV
	6-Sep-2024	/BP86/Nb Nb01O03-3H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	30-Oct-2023	/Single_Point II_c21_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5750858; Eh
	30-Oct-2023	/Single_Point II_c20_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5753714; Eh
	30-Oct-2023	/Single_Point II_c12_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5758837; Eh
	14-Jun-2024	/Au144_clusters/Au144 Au143Cus_SR-00_CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1923.27022727; eV

Results 30191-30200 of 103542 (Search time: 0.019 seconds).