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

Search

previous
1
...
2728
2729
2730
2731
2732
2733
2734
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pF_Bpin/PhI/large_basis_sets Cu_Phen_pFPhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1627.8269054; Eh
	23-Sep-2022	/pCF3_Bpin/PhI Cu_Phen_pCF3PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1580.94112610; Eh
	23-Sep-2022	/pF_Bpin/PhI/large_basis_sets Cu_Phen_pFPh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1627.7256933; Eh
	23-Sep-2022	/mmMePh_Bpin Cu_Phen_mmMePhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1322.54257186; Eh
	23-Sep-2022	/pF_Bpin/PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1627.692268; Eh
	23-Sep-2022	/pF_Bpin/PhI/large_basis_sets pFPh-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-562.7200706; Eh
	23-Sep-2022	/pCF3_Bpin/PhI TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1691.65058567; Eh
	23-Sep-2022	/pCF3_Bpin/PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1580.79467811; Eh
	23-Sep-2022	/pCF3_Bpin/PhI pCF3Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-800.362470843; Eh
	18-Jun-2024	/Transition_states/Pd/111 2224-2111+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-

Results 27301-27310 of 103529 (Search time: 0.017 seconds).