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

Search

previous
1
...
2439
2440
2441
2442
2443
2444
2445
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-May-2019	TS4_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2679.6138424; Eh
	22-Dec-2021	/MainMechanism/Hf Int3-2O	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-21.36413434; Eh
	28-May-2022	/AuPd-CuPd-NiAl Cu3Pd(100)-p(3x3)-Cu-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-288.39721469; eV
	7-Apr-2019	/Catalytic_cycle_3 I3_Si_Up_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-4046.95565851; Eh
	19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BB4	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.03703083; Eh
	19-Sep-2018	/1_electron/2_H+/Mo2O2S6H2 BA1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.75197599; Eh
	7-Apr-2019	/Catalytic_cycle_3 T4Syn_Si_Up_Trans_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-4622.87805495; Eh
	19-Sep-2018	/1_electron/2_H+/Mo2O2S6H2 BC2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.72323246; Eh
	7-Apr-2019	/Catalytic_cycle_2 T4Anti_Si_Up_Cis_2	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	-	-1818.79571578; Eh
	6-Aug-2020	/freq/intermediates/Cu/I hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-137.60782039; eV

Results 24411-24420 of 104471 (Search time: 0.021 seconds).