ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
2936
2937
2938
2939
2940
2941
2942
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amides/au/111 au-13X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-186.34848657; eV
	30-Jun-2023	/Li2O/211/vacancy/O_2 O_2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-568.57904763; eV
	25-Jun-2024	/Intermediates/Pd/110 C4H4S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-412.09368200; eV
	25-Jun-2024	/Intermediates/Pd/110 C7H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-450.44225826; eV
	13-Jun-2024	IP_NO3_N	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-5250.680657310; Eh
	13-Jun-2024	IP_NO3_C	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-5250.688075127; Eh
	13-Jun-2024	TEANO3	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-651.5265157346; Eh
	25-Jun-2024	/Intermediates/Rh/110 C4H9N_6	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/Os/0001 2511-2412	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface py-vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1227.65281665; eV

Results 29381-29390 of 103542 (Search time: 0.018 seconds).