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

Search

previous
1
...
356
357
358
359
360
361
362
...
10195
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jan-2025	azido_pyridine_N-oxide	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-486.7573201946; Eh
	21-Jan-2025	OI_2CH3CN	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6078.291638670; Eh
	21-Jan-2025	OI_3CH3CN	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6210.978675560; Eh
	7-Jan-2025	/Heptane-cleavage/Ni Ni-C3allyl-C1-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1212.50353976; eV
	7-Jan-2025	/Heptane-cleavage/Ni Ni-C1-C2H-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-1199.35292050; eV
	7-Jan-2025	/Heptane-cleavage/Ru Ru-C3-C4-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1891.02863010; eV
	7-Jan-2025	/Heptane-cleavage/Ru Ru-C1-C6-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Jan-2025	/Heptane-cleavage/Ru Ru-C1-C6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	7-Jan-2025	/Heptane-cleavage/Ru Ru-C1-C5	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	7-Jan-2025	/Heptane-cleavage/Ru Ru-C7-H	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-

Results 3581-3590 of 101944 (Search time: 0.005 seconds).