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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-Jan-2020	/OER/2up moh	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-788.24754837; eV
8-Jan-2020	/OER/2up m	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-777.93735718; eV
8-Jan-2020	/OER/2up mo	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-783.11885945; eV
22-Jul-2018	/G09/G09_P1/Py Py	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-248.306049404; Eh
15-May-2020	H2Mo5O17	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	HMo5O17	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	Mo5O17	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
22-Jul-2018	/ADF/ADF_P1/Water Water	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
30-May-2021	/benchmarking/M06_6_311+Gdp NiBrdppf2+rad_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-10908.6930458; Eh
12-Feb-2019	sa-CuIr-2322	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-218.97839282; eV

Results 20751-20760 of 103542 (Search time: 0.013 seconds).