ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Collection hits:

Collection Name
phosphorus_porphyrins

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2026	/{Mo8S8Ox}/+1H(+) + 1e(-) Sulfur site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-5317.18585013246502; Eh
	5-May-2026	/{Mo8Se8Ox}/+1H(+) + 1e(-) Se site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Single point	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.07860080197497; Eh
	5-May-2026	/{Mo8Se8Ox}/Mechanism Product	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.73617248710434; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/+2H(+) + 2e(-)/Site A Same oxo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.90999011094391; Eh
	5-May-2026	/{Mo16Se16(Isop)2}/Mechanism/O+O sites Products	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-43298.88417893904989; Eh
	5-May-2026	/{Mo8Se8Ox}/+2H(+) + 2e(-) Same oxo site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.59872486863242; Eh
	5-May-2026	/{Mo8S8Ox}/+2H(+) + 2e(-) Sulfur site	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-5317.79935478895095; Eh
	5-May-2026	/{Mo8Se8Ox}/Mechanism Reactant	Bandeira, Nuno; Miras, Haralampos	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-SV(P); def2/J; CPCM(water); def2-TZVP	-21342.73544910193596; Eh
	1-Jun-2026	/1a/wb97md4_def2tzvp/dm_aniline_complex/opt_freq_gs orca	Bowen, Alice; Wika, Anastazja; Natrajan, Lousie; Lubomir, Loci; Renningholtz, Tim; Trowbridge, Aaron; Trujillo, Cristina; Garner, Ruth; Kerry, Nicholas; Brookfield, Adam; Miah, Rayyan	Orca; 6.1.1; RELEASE	Geometry optimization; Geometry optimization Minimum	-	cpcmx(acetonitrile)	-187.08180728946166; -3235.61137181651566; Eh; Eh

Results 397681-397690 of 397867 (Search time: 0.264 seconds).