ioChem-BD Browse - Jagiellonian University: Search

Search

previous
1
...
10
11
12
13
14
15
16
...
20
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Apr-2021	/models_type1/species_A doublet_tzvp	Mariusz, Radon	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2TZVP	-2478.87515829; Eh
	17-May-2024	/crystal/fe_oep_2meim_clo4_ch2br2_cryst sext_opt	Mariusz, Radon	QuantumEspresso; 6.7MaX	Geometry optimization	SLA PW PBX PBC	Ultrasoft	-63117.280101; eV
	17-May-2024	/crystal/fe_oetpp_2meim_clo4_cryst sext_opt	Mariusz, Radon	QuantumEspresso; 6.7MaX	Geometry optimization	SLA PW PBX PBC	Ultrasoft	-36643.364751; eV
	17-May-2024	/crystal/fe_oetpp_2meim_clo4_cryst sext	Mariusz, Radon	QuantumEspresso; 6.7MaX	Single point	SLA PW PBX PBC	Ultrasoft	-36641.455442; eV
	17-May-2024	/crystal/fe_tpp_thf2_cryst tripl_opt	Mariusz, Radon	QuantumEspresso; 6.7MaX	Geometry optimization	SLA PW PBX PBC	Ultrasoft	-14214.702795; eV
	17-May-2024	/crystal/fe_tpp_thf2_cryst quint	Mariusz, Radon	QuantumEspresso; 6.7MaX	Single point	SLA PW PBX PBC	Ultrasoft	-14213.964432; eV
	17-May-2024	/isolated/fe_tpp_2meim2+ doubl	Mariusz, Radon	TURBOMOLE; 7.5.1	Geometry optimization	U-DFT	def2-TZVP	-3705.128496065; Eh
	17-May-2024	/isolated/fe_oep_2meim2+ sext	Mariusz, Radon	TURBOMOLE; 7.5.1	Geometry optimization	U-DFT	def2-TZVP	-3410.109724186; Eh
	17-May-2024	/isolated/fe_tpp_2meim2+ sext	Mariusz, Radon	TURBOMOLE; 7.5.1	Geometry optimization	U-DFT	def2-TZVP	-3705.088760094; Eh
	17-May-2024	/crystal/fe_tpp_2meim2_clo4_thf_h2o_cryst sext_opt	Mariusz, Radon	QuantumEspresso; 6.7MaX	Geometry optimization	SLA PW PBX PBC	Ultrasoft	-72955.384677; eV

Results 121-130 of 195 (Search time: 0.0 seconds).