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

Search

previous
1
...
394
395
396
397
398
399
400
...
10196
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2025	S2-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.64079119; Eh
	30-Aug-2025	S3-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.62984030; Eh
	30-Aug-2025	S4-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.62487867; Eh
	20-Jun-2025	/Mn_proj/Surfaces/100/scan scan	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-
	30-Aug-2025	TS(I-S1)-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.60738677; Eh
	20-Jun-2025	/Mn_proj/Surfaces/I3_100/v_Mn/M M	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1067.91722773; eV
	20-Jun-2025	/Mn_proj/Surfaces/I3_100/v_I v_I	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1224.88147351; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/MOOH MOOH	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-15454.49124616; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/surf surf	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1087.02802868; eV
	20-Jun-2025	/Mn_proj/Surfaces/I_100 I_100	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1098.57151511; eV

Results 3961-3970 of 101953 (Search time: 0.005 seconds).