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

Search

previous
1
...
3015
3016
3017
3018
3019
3020
3021
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Oct-2023	/Single_Point II_c19_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5745157; Eh
	30-Oct-2023	/Single_Point II_c11_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5765454; Eh
	30-Oct-2023	/Single_Point II_c8_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5774839; Eh
	30-Oct-2023	/Single_Point II_c10_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5760262; Eh
	30-Oct-2023	/Single_Point II_c9_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.577161; Eh
	9-Oct-2023	/VO2_dist_222 VO2_dist_2-1	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Single point	DFT	-	-826.15269701; eV
	26-Aug-2024	geom12_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.177589; Eh
	26-Aug-2024	geom39_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0181301; Eh
	26-Aug-2024	geom77_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0675303; Eh
	9-Oct-2023	/VO2_M1_config1_relaxed VO2_M_config1_gga-half	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-335.87678218; eV

Results 30171-30180 of 103542 (Search time: 0.018 seconds).