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

Search

previous
1
...
2408
2409
2410
2411
2412
2413
2414
...
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 ncsznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-758.141169288; Eh
	12-Feb-2019	sa-RhPd-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-331.84676705; eV
	12-Feb-2019	sa-PtRu-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-285.27065689; eV
	3-Oct-2019	water_sp2_ts_pdpf32_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01571294; Eh
	3-Oct-2019	water_ts_sp2_pdpph3_s_trans_medium2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) 6-31G(D) SDD	-5003.65877110; Eh
	9-Nov-2018	/vacuum/complexes ncsfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1535.48034559; Eh
	9-Nov-2018	/vacuum/complexes ncsmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1755.74298882; Eh
	9-Nov-2018	/vacuum/complexes ncsptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1109.77824644; Eh
	9-Nov-2018	/vacuum/complexes nh3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-369.295451965; Eh
	9-Nov-2018	/vacuum/complexes ncswco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1125.09196802; Eh

Results 24101-24110 of 106051 (Search time: 0.015 seconds).