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.
	12-May-2026	/Substrates/5-OTf 5OTf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-1156.08728105262162; Eh
	12-May-2026	/Substrates/6-OTf 6OTf_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Geometry optimization Minimum	DFT	-	-1195.37846871909915; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A1_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.93969359816219; Eh
	12-May-2026	/Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A2_opt	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	-	-5975.92251082875919; Eh
	12-May-2026	/Substrates/7-OTf 7OTf_chair_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-1234.97653440380941; Eh
	12-May-2026	/Substrates/2-PyOTf 2PyOTf_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-1209.34258987741896; Eh
	12-May-2026	/Substrates/3-PyOTf 3PyOTf_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-1209.33323122946649; Eh
	12-May-2026	/Substrates/7-OTf 7OTf_boat_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-1234.97198885468470; Eh
	12-May-2026	/Substrates/PhOTf PhOTf_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-1193.28627380886769; Eh
	12-May-2026	/Substrates/8-OTf 8OTf_D_sp	Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen	Orca; 6.1.0; RELEASE	Single point	DFT	ma-def2-qzvp	-1274.27677301612243; Eh

Results 396851-396860 of 397032 (Search time: 0.23 seconds).