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

Search

previous
1
...
4382
4383
4384
4385
4386
4387
4388
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Dec-2023	/SinglePoint [(NHC1)Pd(CH3CO2)]+	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1353.8188984; Eh
	17-Feb-2023	/M_P_din4_x2_c5_b_v2/Zn_P_din4_x2_c5_b_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.07137640; eV
	17-Feb-2023	/M_P_din6_as_c1_1/Os_P_din6_as_c1_1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.97398397; eV
	17-Feb-2023	/M_P_din6_as_c1_1/Fe_P_din6_as_c1_1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.96150744; eV
	17-Feb-2023	/M_P_din6_as_c0/Ni_P_din6_as_c0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-603.27303401; eV
	17-Feb-2023	/M_P_din6_as_c0/Rh_P_din6_as_c0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-605.82739325; eV
	6-Dec-2023	/SinglePoint Isomer_VII	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5624279; Eh
	6-Dec-2023	/SinglePoint Isomer_VI	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5343253; Eh
	6-Dec-2023	/SinglePoint Isomer_Vd	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5338856; Eh
	6-Dec-2023	/SinglePoint TS1_Iso	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5012525; Eh

Results 43841-43850 of 103542 (Search time: 0.025 seconds).