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

Search

previous
1
...
869
870
871
872
873
874
875
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Apr-2017	/Ni3P2/opt 6B4	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-572.87084322; eV
	11-Apr-2017	/Ni3P2/opt H2O	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-541.52285694; eV
	11-Apr-2017	/Ni3P2/opt 3B4	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-579.19970362; eV
	11-Apr-2017	/Ni3P2/opt H2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-534.00808979; eV
	25-Nov-2016	/Gamma_butirolactone/Solvated_Single_points Int_2	Bandeira, Nuno	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	-	-1032.60400216; Eh
	25-Nov-2016	/7_membered_lactone/Solvated_Single_points Int_3	Bandeira, Nuno	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	-	-1111.20927227; Eh
	25-Nov-2016	/Gamma_butirolactone/Solvated_Single_points TS_2	Bandeira, Nuno	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	-	-1032.61786729; Eh
	25-Nov-2016	/Gamma_butirolactone/Solvated_Single_points TS_1	Bandeira, Nuno	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	-	-1032.59259565; Eh
	25-Nov-2016	/Gamma_butirolactone/Optimisations Product	Bandeira, Nuno	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	-	-1032.60167941; Eh
	25-Nov-2016	/Gamma_butirolactone/Optimisations Int_2	Bandeira, Nuno	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	-	-1032.57498284; Eh

Results 8711-8720 of 103542 (Search time: 0.008 seconds).