ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
6
7
8
9
10
11
12
...
18
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	/1Fe/E_oh_h2o_IV 1Fe_oh_h2o-IV-LS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1042.27773817; Eh
	5-May-2020	/1Fe/E_oh_h2o_III 1Fe_oh_h2o-HS	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1042.48413862; Eh
	5-May-2020	/1Fe/E_h2o_o_v 1Fe_O5-axial	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1041.61695947; Eh
	5-May-2020	/1Mn/E_h2o_h2o_II/LS 1Mn_H2O-LS-axial	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1023.58092612; Eh
	5-May-2020	/1Mn/E_h2o_h2o_II/HS 1Mn_H2O-HS-axial	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1023.63697053; Eh
	5-May-2020	/1Mn/E_o_oh_v 1Mn_OHO-LS-axial	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1021.70640792; Eh
	5-May-2020	/1Mn/E_oh_o_v 1Mn_concerted-axial	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1021.71197616; Eh
	5-May-2020	/1Mn/E_h2o_o_iv 1Mn_O_isoele	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1022.36234378; Eh
	5-May-2020	/1Mn/Eoh_oh 1Mn_OHOH-LS-axial	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1022.37422216; Eh
	5-May-2020	/2Fe/E_h2o_h2o_iii 2Fe_H2O-III-HS-f_3e-1-f_6e-1	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-1274.02998504; Eh

Results 81-90 of 173 (Search time: 0.001 seconds).