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.
	29-Jun-2025	Acrinathrin_CONF117_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58432092; Eh
	29-Jun-2025	Acrinathrin_CONF100_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58820714; Eh
	29-Jun-2025	Acrinathrin_CONF108_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58512156; Eh
	29-Jun-2025	Acrinathrin_CONF10_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58862707; Eh
	29-Jun-2025	Acrinathrin_CONF11_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-2033.58567135; Eh
	27-Jan-2025	/POV_V_III_OH2_trans gas_phase_opt	Duggan, Genevieve	TURBOMOLE; 7.3	Geometry optimization Minimum	U-DFT	def2-TZVP	-6685.214566806; Eh
	27-Jan-2025	/POV_V_III_OH2_cis Single_Point_Diethyl_Ether	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-6685.230223080; Eh
	27-Jan-2025	/POV_V_III_OH2_trans Single_Point_Dichloromethane	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-6685.241390551; Eh
	27-Jan-2025	/POV_V_III_OH2_cis Single_Point_Dichloromethane	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-6685.236663416; Eh
	27-Jan-2025	/POV_V_III_OH2_trans Single_Point_Acetonitrile	Duggan, Genevieve	TURBOMOLE; 7.3	Single point	U-DFT	def2-TZVP	-6685.246187593; Eh

Results 380071-380080 of 403353 (Search time: 0.215 seconds).