ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
7
...
12
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2021	Optimized_structure_of_Li4EPc	Poddar, Arpita	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RwB97XD	DEF2TZVPP	-
	12-May-2022	N2-dimer-opt-benzene-nmr	Peñas-Defrutos, Marconi N.	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-4428.4128671; Eh
	23-Sep-2021	Li4EPc_optimized_structure	Poddar, Arpita	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RwB97XD	DEF2TZVPP	-
	22-Sep-2021	Li4EPc-8H2	Poddar, Arpita	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RwB97XD	DEF2TZVPP	-
	23-Sep-2021	Li4EPc-4H2_optimized_structure	Poddar, Arpita	Gaussian; 16; EM64L-G16RevB.01	Single point Structure	RwB97XD	DEF2TZVPP	-
	12-May-2022	PPh3-opt-benzene-nmr	Peñas-Defrutos, Marconi N.	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3195.550587; Eh
	28-Feb-2021	/GeomOpt_wB97XD M22_singlet	Foscato, Marco	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GEN	-3959.23456147; Eh
	28-Feb-2021	/GeomOpt_wB97XD M31_singlet	Foscato, Marco	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GEN	-3959.26639054; Eh
	2-Oct-2023	/functional_selection/energy_calc s0_energy_wb97xd_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	GEN	-1359.7370515; Eh
	2-Oct-2023	/functional_selection/energy_calc s1_energy_wb97xd_3h	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD; TD-FC	GEN	-1588.8084476; Eh

Results 31-40 of 115 (Search time: 0.002 seconds).