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

Search

previous
1
...
1075
1076
1077
1078
1079
1080
1081
...
10460
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-shZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2747.557884; Eh
	8-Nov-2018	/water/complexes aq-scnwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1125.143801; Eh
	8-Nov-2018	/water/complexes aq-shmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-728.760448; Eh
	8-Nov-2018	/water/complexes aq-shznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-665.9125755; Eh
	9-Nov-2018	/vacuum/complexes nme3oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-490.085965744; Eh
	16-Jul-2018	Edge_NH6@NH_AuCl	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2312.91918133; eV
	4-Mar-2020	/singlet_triplet_mechanism/cp_h2/singlet singlet	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	11-Apr-2021	/Diels_Alder h9-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-539.683222570; Eh
	23-Jul-2018	/2butyne/Pt/100/8H C4H6	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-331.01683311; eV
	30-Sep-2021	/Water/TS_water ch3sh-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-450.258930634; Eh

Results 10771-10780 of 104592 (Search time: 0.01 seconds).