ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
...
7
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2023	ni_picyne_3_int_1_c2_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-4045.0836503; Eh
	30-Jan-2023	ni_picyne_3_int_2_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-4042.24877916; Eh
	30-Jan-2023	ni_picyne_3_int_4_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-4042.26314856; Eh
	30-Jan-2023	ni_picyne_3_int_3_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-4042.27771601; Eh
	30-Jan-2023	ni_picyne_3_int_1_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-4042.22308025; Eh
	30-Jan-2023	ni_picyne_3_int_1_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-4045.0979515; Eh
	30-Jan-2023	ni_picyne_3_int_2_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-4045.1206112; Eh
	30-Jan-2023	ni_picyne_3_int_3_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-4045.1500654; Eh
	30-Jan-2023	pd_picyne_3_pph3_int_4_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP GEN	-3697.58287440; Eh
	30-Jan-2023	pd_picyne_3_pph3_int_2_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP GEN	-3697.54943704; Eh

Results 11-20 of 65 (Search time: 0.001 seconds).