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

Search

previous
1
...
4519
4520
4521
4522
4523
4524
4525
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Dec-2023	/SinglePoint Acetic_acid	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-229.1879689; Eh
	17-Feb-2023	/M_P_din4_x2_c5_b_v2/Ir_P_din4_x2_c5_b_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.89678320; eV
	17-Feb-2023	/M_P_din6_as_c1_1/Co_P_din6_as_c1_1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-607.48962651; eV
	17-Feb-2023	/M_P_din6_as_c1_1/Ag_P_din6_as_c1_1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-602.58709147; eV
	17-Feb-2023	/M_P_din6_as_c1_1/Pd_P_din6_as_c1_1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.26912991; eV
	6-Dec-2023	/SinglePoint Isomer_IV	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5771458; Eh
	6-Dec-2023	/SinglePoint Isomer_III	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5762819; Eh
	6-Dec-2023	/SinglePoint Isomer_II	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5782542; Eh
	6-Dec-2023	/SinglePoint Isomer_I	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5908363; Eh
	6-Dec-2023	/SinglePoint Isomer_V	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5471103; Eh

Results 45211-45220 of 103542 (Search time: 0.031 seconds).