ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
22
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-May-2021	/NBO pOiPr_Ei_TS_NBO	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	DEF2TZVPP	-
	7-May-2021	/NBO pOEt_Ei_TS_NBO	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	DEF2TZVPP	-
	7-May-2021	/NBO pOtBu_Ei_TS_NBO	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	DEF2TZVPP	-
	5-May-2023	/NBO7 dpip_Cu2_OH_TFA3_triplet_NBO7	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	DEF2TZVPP	-5826.106907; Eh
	5-May-2023	/NBO7 bpnp_Cu2_OH_TFA3_triplet_NBO7	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	DEF2TZVPP	-5848.1894839; Eh
	9-Oct-2023	H3Ni4(3e)	Penas, Francesc	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) GEN	-7855.41719405; Eh
	9-Oct-2023	H2Ni4(3e)	Penas, Francesc	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Structure	UwB97XD	LANL2DZ 6-31G(D,P) GEN	-7854.91278931; Eh
	9-Oct-2023	HNi4(1e)	Penas, Francesc	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) GEN	-7854.25390516; Eh
	9-Oct-2023	HTEOA	Penas, Francesc	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	GEN	-518.398869425; Eh
	9-Oct-2023	TEOA	Penas, Francesc	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	GEN	-517.915110045; Eh

Results 1-10 of 211 (Search time: 0.001 seconds).