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

Search

previous
1
...
82
83
84
85
86
87
88
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-sime3alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2032.6946977; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-213.845579936; Eh
	8-Nov-2018	/water/complexes aq-sime3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1925.943067; Eh
	8-Nov-2018	/water/complexes aq-sime3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-888.259644; Eh
	9-Nov-2018	/vacuum/complexes omeircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1019.24226396; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-76.4424827505; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-559.471817386; Eh
	11-Apr-2021	/Diels_Alder ts-dma9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-997.746989298; Eh
	8-Nov-2018	/water/complexes aq-scnincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1413.4603044; Eh
	9-Nov-2018	/vacuum/complexes omefeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-692.513303276; Eh

Results 841-850 of 12842 (Search time: 0.003 seconds).