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

Search

previous
1
...
59
60
61
62
63
64
65
...
10408
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_sq_C4P2_C5P1/Ir_sq_C4P2_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-620.07453930; eV
	22-Feb-2020	TSXI_XIII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1692638; Eh
	22-Feb-2020	Rh2TFA4_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-2324.7002614; Eh
	6-May-2019	CP-1Pd-i14	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1095.36658424; eV
	6-May-2019	CP-2Pd-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
	21-Jun-2019	/B2O4(C2H4)2 Int3_Ni_B_CCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.43315243; Eh
	21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B2Cs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.43109443; Eh
	21-Jun-2019	/B2O4(C2H4)2 TS41	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1269.54048309; Eh
	21-Jun-2019	/B2O4(C2H4)2 TS42	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1269.52584924; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1491.14619951; Eh

Results 611-620 of 104079 (Search time: 0.004 seconds).