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

Search

previous
1
...
454
455
456
457
458
459
460
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-May-2018	/positionsp1p2p3 NB10_Li_opt_freq_pos2_ra	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2684.86205068; Eh
	11-May-2018	/positionsp1p2p3 NB10_Rb_opt_freq_pos1_ra	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2701.43091856; Eh
	11-May-2018	/mechanism_cesium NB10_Cs_C1_EH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.33514109; Eh
	29-Feb-2016	Int2b2-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.52261743; Eh
	29-Feb-2016	Scan2b2-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G*	-1998.41099580; Eh
	12-Feb-2019	sa-PdRh-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-253.42352356; eV
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp_PCM NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-213.840032325; Eh
	8-May-2017	Pt-5-39	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	-	-	-314.44078567; eV
	8-May-2017	Ru-9-24	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-331.08342222; eV
	8-May-2017	gas-2601	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	-	-	-40.56745736; eV

Results 4561-4570 of 104124 (Search time: 0.006 seconds).