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

Search

previous
1
...
3270
3271
3272
3273
3274
3275
3276
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2019	CP-4Pd-i10	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1095.83381638; eV
	6-May-2019	CP-4Pd-i04	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1087.67676991; eV
	28-May-2022	/AuPd-CuPd-NiAl AuPd3(100)-p(3x3)-AuPd-CO-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-352.74916732; eV
	3-Oct-2019	thf_set_Brpdpph3trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3735.76576850; Eh
	3-Oct-2019	gas_set_Brpdpph3trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3735.74190233; Eh
	3-Oct-2019	dmf_set_Brpdpph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-4772.13182397; Eh
	3-Oct-2019	gas_set_Brpdpph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-4772.10710056; Eh
	3-Oct-2019	gas_set_Brpdpf32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3981.37858318; Eh
	3-Oct-2019	gas_set_Br	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+G(D,P) GEN	-2571.36455806; Eh
	26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_8_(S)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-

Results 32721-32730 of 104515 (Search time: 0.021 seconds).