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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Jul-2021	V8O24_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-10.63347936; Eh
27-Jul-2021	V7O21_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.31090444; Eh
27-Jul-2021	V7O21_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.30158028; Eh
27-Jul-2021	V02O7_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.17552399; Eh
27-Jul-2021	V9O27_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-11.95538142; Eh
27-Jul-2021	V02O7_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.13586289; Eh
19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-C(CH3)2-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-893.85246319; eV
19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-C(CH3)2-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-845.58864466; eV
19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CHCH(CH3)2-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-751.46123010; eV
30-Sep-2021	/DCM/TS_DCM ch3hcooo-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-703.200688313; Eh

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