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

Search

previous
1
...
2407
2408
2409
2410
2411
2412
2413
...
10606
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes ncspdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1305.92389051; Eh
	9-Nov-2018	/vacuum/complexes nh3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-535.321997959; Eh
	12-Feb-2019	sa-RuNi-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-419.24261607; eV
	12-Feb-2019	sa-ZnAu-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-56.54001397; eV
	12-Feb-2019	sa-ZnRu-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-61.49799962; eV
	3-Oct-2019	water_sp2_ts_pdpph3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.31950243; Eh
	3-Oct-2019	thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.28176806; Eh
	9-Nov-2018	/vacuum/complexes ncsfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1068.47699864; Eh
	9-Nov-2018	/vacuum/complexes ncsrhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-983.196689123; Eh
	9-Nov-2018	/vacuum/complexes ncsnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-772.020524758; Eh

Results 24091-24100 of 106051 (Search time: 0.016 seconds).