ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Oct-2022	/transition_states TS_G41_G12	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2TZVP	-4612.67009573; Eh
	12-Oct-2022	/intermediates G12	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2TZVP	-4612.69130190; Eh
	12-Oct-2022	/intermediates_pcm G15_PCM	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	DEF2TZVP	-4612.92525727; Eh
	12-Oct-2022	/transition_states TS_G12_G15	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2TZVP	-4612.68308138; Eh
	12-Oct-2022	/transition_states TS_G12_G9	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Structure	RPBEPBE	DEF2SVP DEF2TZVP	-4612.68294450; Eh
	12-Oct-2022	/intermediates G41	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2TZVP	-4612.67908721; Eh
	12-Oct-2022	/transition_states TS_G75_G41	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2TZVP	-4612.65743549; Eh
	12-Oct-2022	/intermediates_pcm G0_PCM	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBEPBE	DEF2TZVP	-4612.9506553; Eh
	12-Oct-2022	/intermediates G0	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2TZVP	-4612.71301790; Eh

Results 11-19 of 19 (Search time: 0.001 seconds).