ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
...
23
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Aug-2022	/Me/singlet IM2_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2553.06535222; Eh
	22-Aug-2022	/Me/singlet IM9_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2324.42271724; Eh
	22-Aug-2022	/Me/singlet IM1_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2781.76837338; Eh
	22-Aug-2022	/Me/singlet TS6_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-2761.71045633; Eh
	22-Aug-2022	/Me/singlet TS2_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-2553.04178719; Eh
	22-Aug-2022	/Me/singlet Maleimide	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-437.274002225; Eh
	22-Aug-2022	/Me/singlet substrate	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-553.738799773; Eh
	22-Aug-2022	/Me/singlet AcOH	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-228.675849164; Eh
	13-Feb-2023	/base-driven_skeletal_rearrangements_/anion35 35_anion_C_a	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.32618246; Eh
	13-Feb-2023	/base-driven_skeletal_rearrangements_/anion35 35_anion_B_b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1282.32227450; Eh

Results 21-30 of 225 (Search time: 0.002 seconds).