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

Search

previous
1
...
1394
1395
1396
1397
1398
1399
1400
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water//water complexes aq-h2pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-815.8845175; Eh
	9-Nov-2018	/water//water complexes aq-h2nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-281.9653314; Eh
	9-Nov-2018	/water//water complexes aq-h2ok	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-104.7110609; Eh
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-334.07970450; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/ICp_star ICp_star	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1462.21288893; Eh
	9-Nov-2018	/water//water complexes aq-h2ofeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-653.7487453; Eh
	9-Nov-2018	/water//water complexes aq-h2ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-619.9683041; Eh
	9-Nov-2018	/water//water complexes aq-h2opdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-891.1532384; Eh
	9-Nov-2018	/water//water complexes aq-h2owco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-710.3567047; Eh
	9-Nov-2018	/water//water complexes aq-h2ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1440.0923708; Eh

Results 13961-13970 of 104583 (Search time: 0.011 seconds).