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

Search

previous
1
...
3476
3477
3478
3479
3480
3481
3482
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Apr-2020	C_singlet_(Cu-N2O2)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	SDD 6-31G* 6-31+G* GEN*	-2398.99196787; Eh
	21-Jun-2019	/Kioto Project After_TS2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1827.40096556; Eh
	21-Jun-2019	/Kioto Project Int1-Niiso2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1015.36798111; Eh
	30-Sep-2021	/Water/TS_water ch3nh2-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-171.770369988; Eh
	2-Apr-2020	C-3_triplet_(Cu-N2O2)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-2398.99087987; Eh
	2-Apr-2020	C-4_triplet_(Cu-N2O2)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-2398.98253982; Eh
	2-Apr-2020	D-2_doublet_(Cu-NO2)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-2344.29868004; Eh
	2-Apr-2020	D_doublet_(Cu-NO2)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-2344.30874773; Eh
	2-Apr-2020	NO	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G* 6-31+G* GEN*	-129.890638412; Eh
	6-Aug-2020	/freq/intermediates/Cu/CCl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-145.14743774; eV

Results 34781-34790 of 103542 (Search time: 0.022 seconds).