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

Search

previous
1
...
2727
2728
2729
2730
2731
2732
2733
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pNMe2_Bpin/pF_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1476.95722971; Eh
	23-Sep-2022	/pCF3_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pCF3PhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2070.2871595; Eh
	25-Jun-2024	/Intermediates/Au/110 CH	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_Ph_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1662.4750465; Eh
	23-Sep-2022	/pF_Bpin/pNO2_PhI Cu_Phen_pFPh_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1547.53025738; Eh
	23-Sep-2022	/pF_Bpin/PhI Cu_Phen_pFPhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1343.13130622; Eh
	23-Sep-2022	/pF_Bpin/PhI Cu_Phen_pFPh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1343.02178320; Eh
	23-Sep-2022	/Ph_Bpin/PhI TMTS_PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1354.60912277; Eh
	23-Sep-2022	/Ph_Bpin/PhI Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-463.323631027; Eh
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-o-sio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-902.58453533; eV

Results 27291-27300 of 103529 (Search time: 0.017 seconds).