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

Search

previous
1
...
9589
9590
9591
9592
9593
9594
9595
...
9598
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2025	/IrO2(110)/CxHyS/Propane-2-thiol/hollow_M5c-Obr config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-917.83360556; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Propane-2-thione/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	-	-1135.40838929; eV
	23-Jul-2025	/RuO2(110)/CxHy/Prop-1-yne/hollow_M5c-Oip config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-939.50224240; eV
	23-Jul-2025	/IrO2(110)/Amidines/Formimidamide/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	-	-895.71871294; eV
	23-Jul-2025	/TiO2(110)/Imines/N-methylmethanimine/top_M5c config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.77167766; eV
	23-Jul-2025	/TiO2(110)/CxHyO/Formaldehyde/hollow_M5c-Oip config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1104.56584325; eV
	23-Jul-2025	/IrO2(110)/Imines/Propan-2-imine/bridge_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-914.82140754; eV
	23-Jul-2025	/IrO2(110)/Imines/Propan-2-imine/top_M5c config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-917.30103922; eV
	23-Jul-2025	/Ti(0001)/CxHy/Propane config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-419.30881945; eV
	23-Jul-2025	/RuO2(110)/CxHyS/Propane-2-thiol/bridge_Obr config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-960.29004470; eV

Results 95911-95920 of 95971 (Search time: 0.054 seconds).