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

Search

previous
1
...
5934
5935
5936
5937
5938
5939
5940
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Aug-2021	/XPS XPS-Cu(111)-1Sn-Sn-3d	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-149.32430739; eV
	12-Aug-2021	/XPS XPS-Cu(100)-1Sn-Sn-3d	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-147.11403027; eV
	12-Aug-2021	/XPS XPS-Cu(100)-Cu-2p	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-476.06207988; eV
	12-Aug-2021	/XPS XPS-Sn(100)-Sn-3d	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-44.55056575; eV
	18-Feb-2021	/ORCA_DLPNO/Butanone TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.53934013; Eh
	18-Feb-2021	/ORCA_DLPNO/Butanone Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76608450; Eh
	29-Jul-2021	i201101+i121102-i32210b+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-171.08745930; eV
	29-Jul-2021	i210101+i131102-i34110f+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-169.91169946; eV
	29-Jul-2021	i210101+i111101-i321105+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-164.33420599; eV
	29-Jul-2021	i210101+i100101-i310102+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-153.10253693; eV

Results 59361-59370 of 104126 (Search time: 0.035 seconds).