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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/111/K_5_H2O/CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-279.60523233; eV
	23-Jul-2025	/TiO2(110)/CxHyO2-3/Carbonic-acid/hollow_M5c-Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1119.45490038; eV
	6-Sep-2024	/PBE/PMo P01Mo03O13-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.34523774; Eh
	6-Sep-2024	/PBE/PMo P01Mo03O13-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.32511497; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H9NO2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-338.94040795; eV
	25-Jun-2024	/Intermediates/Ni/100 C2H4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-279.07095301; eV
	18-Jun-2024	/Transition_states/Ru/0001 2414-2302+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-356.04428198; eV
	25-Jun-2024	/Intermediates/Au/100 CH2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Au/100 CH2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2611-2513	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-

Results 71181-71190 of 104445 (Search time: 0.042 seconds).