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

Search

previous
1
...
5874
5875
5876
5877
5878
5879
5880
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3_nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-433.722085046; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-452.084577747; Eh
	12-Aug-2021	/XPS XPS-Cu(111)-3Sn-Cu-2p	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-478.55903415; eV
	12-Aug-2021	/XPS XPS-Cu(100)-1Sn-Cu-2p	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-477.01110669; eV
	12-Aug-2021	/XPS XPS-Cu(111)-1Sn-Cu-2p	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-478.67334233; eV
	12-Aug-2021	/XPS XPS-Cu(111)-Cu-2p	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-478.19356984; eV
	18-Feb-2021	/ORCA_DLPNO/BenzylAlcohol TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.54982881; Eh
	18-Feb-2021	/ORCA_DLPNO/BenzylAlcohol Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.62294795; Eh
	18-Feb-2021	/ORCA_DLPNO/Butanone Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.62805980; Eh
	18-Feb-2021	/ORCA_DLPNO/BenzylAlcohol Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76289574; Eh

Results 58761-58770 of 104126 (Search time: 0.034 seconds).