ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Mar-2026	Pt(110)-OH-adsorbed slab	BHATTACHARYA, LABANYA; Nesterenko, Artiom	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex	Single point	DFT	-	-424.40226547; eV
	5-Mar-2026	Pt(111)-OH adsorbed	BHATTACHARYA, LABANYA; Nesterenko, Artiom	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex	Single point	DFT	-	-371.79357374; eV
	5-Mar-2026	Pt(111)-clean slab	BHATTACHARYA, LABANYA; Nesterenko, Artiom	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 22 2021 11:40:46) complex	Geometry optimization	DFT	-	-331.32646746; eV
	5-Mar-2026	Pt(110)	BHATTACHARYA, LABANYA; Nesterenko, Artiom	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 02 2024 12:47:18) complex	Geometry optimization	DFT	-	-361.02894232; eV
	4-Mar-2026	Chloromethane	Matsutani, Satoshi	GRRM; 25	MIN	wB97XD	def2svpp	-499.911846814122; Eh	-		-
	6-Mar-2026	aldol_neutral_initial_TS14_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.262935686756; Eh	-		-
	6-Mar-2026	aldol_neutral_initial_TS20_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.263807066415; Eh	-		-
	6-Mar-2026	aldol_neutral_initial_TS21_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.264305480503; Eh	-		-
	6-Mar-2026	aldol_neutral_initial_TS16_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.263767857693; Eh	-		-
	6-Mar-2026	aldol_neutral_initial_TS17_0	Matsutani, Satoshi	GRRM; 23	Saddle	wB97XD	def2svpp	-739.264300266416; Eh	-		-

Results 387771-387780 of 397899 (Search time: 0.231 seconds).