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

Search

previous
1
...
7986
7987
7988
7989
7990
7991
7992
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_P_SACs/M_tr_C5P2/Cd_tr_C5P2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-645.13408576; eV
	31-Jul-2023	/M_P_SACs/M_tr_C5P3/Zn_tr_C5P3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-640.06411655; eV
	31-Jul-2023	/M_P_SACs/M_tr_C5P3/Pd_tr_C5P3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-644.56864628; eV
	31-Jul-2023	/M_P_SACs/M_tr_C5P3/Ru_tr_C5P3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-646.90044760; eV
	28-Aug-2024	c120cn2_2_ksalt_b_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-5958.21483450; Eh
	28-Aug-2024	c60cn_freeanion_NBO	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-2378.8990513; Eh
	26-Aug-2024	geom49_aa_A_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6869.7884096; Eh
	26-Aug-2024	geom143_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9630323; Eh
	26-Aug-2024	geom22_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4051704; Eh
	28-Aug-2024	SP_c120cn2_2_ksalt_a_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-

Results 79881-79890 of 104126 (Search time: 0.048 seconds).