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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-CO3-E-n02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-368.25943671; eV
	14-Feb-2022	/intermediates-electric-field Cu(100)-6x6-CO3-E-n02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-534.13853796; eV
	15-Feb-2022	/intermediates-electric-field Cu(100)-6x6-OH-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-514.75516010; eV
	26-Mar-2024	SP_TSC1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.3476269; Eh
	7-Mar-2023	/100_4o/surf_vac/neighboring/mos3 adsorbates-on_mn-no-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-870.08894060; eV
	7-Mar-2023	/100_4o/surf_vac/metal_coord/vac2 vac2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-855.66403600; eV
	7-Mar-2023	/100_4o/surf_vac/pris/surface hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-996.14270046; eV
	17-Jul-2022	/benchmark-solvation Cu(711)-1x4-2CuCO3-3-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-296.01277434; eV
	15-Feb-2022	/intermediates-electric-field Cu(100)-6x6-2H-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-510.94516609; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N1/Fe_sq_C4N0_C5N1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.44599937; eV

Results 47131-47140 of 104079 (Search time: 0.027 seconds).