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

Search

previous
1
...
383
384
385
386
387
388
389
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Aug-2020	DFT-Small-system-Full	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB97D	6-31+G GENECP*	-2323.49509920; Eh
	9-Aug-2020	double-s2-opt-freq	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; gaussian--mm; UFF	DUMMY MIXED	-
	30-May-2021	/reaction_profiles/PC6H4CF33 NidppfPC6H4CF33_HATS_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-9697.565479; Eh
	30-May-2021	/reaction_profiles/PCy3 NiBrdppfPCy3+rad_recomb_sqbp_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8697.327228; Eh
	30-May-2021	/reaction_profiles/PPh3 NiBrdppfPPh3+rad_recomb_sqbp_t	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8686.4346035; Eh
	30-May-2021	/reaction_profiles/FcPPh2 NidppfFcPPh2_HATS_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-10104.8501926; Eh
	30-May-2021	/reaction_profiles/PPh3 NidppfPPh3_HATS_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8686.4571573; Eh
	30-May-2021	/reaction_profiles/FcPPh2 NidppfFcPPh22	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-9675.0990464; Eh
	30-May-2021	/reaction_profiles/FcPPh2 NidppfFcPPh2_HATS_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-10104.8623129; Eh
	30-May-2021	/reaction_profiles/PPh3 NiBrdppfPPh3+rad_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8686.4826613; Eh

Results 3851-3860 of 12842 (Search time: 0.006 seconds).