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

Search

previous
1
...
1418
1419
1420
1421
1422
1423
1424
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_mono_2920	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.72517207; eV
	23-Aug-2018	/gas h2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-6.76722936; eV
	4-Jan-2022	/protodemetalation/opt/Single_Points TS3_syn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3928.4738605; Eh
	30-Aug-2018	small_basis_TS-B-2x-3x-Cl_NiIMes_e2PhCl_1_scanCCl_s9ts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G*	-1785.45272755; Eh
	30-Aug-2018	small_basis_B-2x-Cl_NiIMes_e2PhCl_1	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1785.46267268; Eh
	30-Aug-2018	small_basis_A-5-Br_NiITMe2BrPh_2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1181.17022003; Eh
	30-Aug-2018	small_basis_C-3-Cl_tetNiClPhIXy2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2552.50973796; Eh
	30-Aug-2018	small_basis_NiCODIPhen_NiCODIPhen	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(d)	-1169.74676374; Eh
	30-Aug-2018	small_basis_B-1_NiIMes2_r	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2017.88811766; Eh
	8-Nov-2018	/water/complexes aq-nhccunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-593.0676932; Eh

Results 14201-14210 of 103542 (Search time: 0.01 seconds).