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.
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation B-neoallocimene-CPCM	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP; CPCM	-1309.40412443865989; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation B-neoallocimene-SMD	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.42754074764753; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation A-neoallocimene-SMD	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVP	-1309.44536401445544; Eh
	20-Feb-2026	/Catalytic_turnover/Deprotonation_at_C3/Solvation ATS-neoallocimene-SMD	Le Roch, Mikaël; Tortajada Navarro, Andreu	Orca; 6.1.0; RELEASE	Geometry optimization TS	DFT	def2-TZVP	-1309.38899269298236; Eh
	4-May-2026	/Homo_Heterometallics 2Ni_dimer	Ieritano, Christian	Orca; 6.0.0; RELEASE	Single point Minimum	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-11278.90894437301904; Eh
	4-May-2026	/Homo_Heterometallics 2Cu_dimer	Ieritano, Christian	Orca; 6.0.0; RELEASE	Single point	DFT	def2-TZVPP; def2/J; CPCM(Acetonitrile)	-11654.49167401431987; Eh
	30-Apr-2026	/AB-DB Nucleosides - A-503083E 0 Nucleosides - A-503083E 0 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-1935.47286426; Eh
	30-Apr-2026	/AB-DB Lincosamides - Lincomycin +1 Lincosamides - Lincomycin +1 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-1665.92356856; Eh
	30-Apr-2026	/AB-DB Macrolides - Modithromycin +1 Macrolides - Modithromycin +1 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-2833.48412708; Eh
	30-Apr-2026	/AB-DB Nucleosides - A-500359A 0 Nucleosides - A-500359A 0 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-2110.98730320; Eh

Results 396521-396530 of 397056 (Search time: 0.262 seconds).