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

Search

previous
1
...
4020
4021
4022
4023
4024
4025
4026
...
10309
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Feb-2023	/Strained_Cu sCu100_-5_0_HCO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-415.69402210; eV
	3-Feb-2023	/Strained_Cu sCu111_+2_5	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-286.34678608; eV
	20-Jan-2023	/Vibrational_frequencies/CoHAP H2O	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Frequencies	DFT	-	-675.25603643; eV
	30-Oct-2023	/Single_Point III_c5_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5758051; Eh
	30-Oct-2023	/Single_Point III_c3_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5759517; Eh
	30-Oct-2023	/Single_Point III_c2_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.577097; Eh
	30-Oct-2023	/Single_Point III_c4_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.577268; Eh
	30-Oct-2023	/Single_Point III_c6_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5746; Eh
	30-Oct-2023	/Single_Point II_c2_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5785901; Eh
	30-Oct-2023	/Single_Point II_c3_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5782534; Eh

Results 40221-40230 of 103083 (Search time: 0.024 seconds).