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.
	30-Jan-2026	/DFT/ODV ODV_Conformer1	McLachlan, Dawson	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-830.98350431774395; Eh
	30-Jan-2026	/DFT/ODV ODV_Conformer4	McLachlan, Dawson	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-830.97902464260210; Eh
	29-Jun-2025	Phenothrin_RR_CONF32_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1118.2046341; Eh
	29-Jun-2025	Phenothrin_RR_CONF12_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1118.2046345; Eh
	29-Jun-2025	Phenothrin_RR_CONF22_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1118.2044595; Eh
	29-Jun-2025	Phenothrin_RR_CONF55_gas	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1118.184515; Eh
	29-Jun-2025	Phenothrin_RR_CONF6_gas	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1118.1837179; Eh
	30-Jan-2026	/CCSD(T)/ODV ODV_2IPA_Conformer24_CCSD(T)	McLachlan, Dawson	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1018.52885284422837; Eh
	30-Jan-2026	/DFT/ODV ODV_2IPA_Conformer24	McLachlan, Dawson	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1220.03164338685519; Eh
	30-Jan-2026	/DFT/TRA TRA_2IPA_Conformer1	McLachlan, Dawson	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1025.49403515796666; Eh

Results 380491-380500 of 402296 (Search time: 0.197 seconds).