ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
225
226
227
228
229
230
231
...
813
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Feb-2021	//m06l_molsimps Ni_oct_desorbed_5_//m06l_molsimps/Ni_oct_desorbed_5_ OOH//m06l_molsimps/Ni_oct_desorbed_5_/OOH LS Ni_oct_desorbed_5_OOH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1841.8752727; Eh
	25-Feb-2021	//m06l_molsimps Ni_oct_desorbed_5_//m06l_molsimps/Ni_oct_desorbed_5_ OH//m06l_molsimps/Ni_oct_desorbed_5_/OH LS Ni_oct_desorbed_5_OH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1766.7372685; Eh
	25-Feb-2021	//m06l_molsimps Ni_32a_34//m06l_molsimps/Ni_32a_34 VAC//m06l_molsimps/Ni_32a_34/VAC HS Ni_32a_34_VAC_HSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1380.0834771; Eh
	25-Feb-2021	//m06l_molsimps Ni_32a_34//m06l_molsimps/Ni_32a_34 OOH//m06l_molsimps/Ni_32a_34/OOH HS Ni_32a_34_OOH_HSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1531.0143151; Eh
	25-Feb-2021	//m06l_molsimps Ni_32a_34//m06l_molsimps/Ni_32a_34 OH//m06l_molsimps/Ni_32a_34/OH LS Ni_32a_34_OH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1455.8765989; Eh
	25-Feb-2021	//m06l_molsimps Ru_31a_15//m06l_molsimps/Ru_31a_15 OOH//m06l_molsimps/Ru_31a_15/OOH LS Ru_31a_15_OOH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1784.6668175; Eh
	25-Feb-2021	//m06l_molsimps Ni_3a1_16//m06l_molsimps/Ni_3a1_16 VAC//m06l_molsimps/Ni_3a1_16/VAC HS//m06l_molsimps/Ni_3a1_16/VAC/HS back Ni_3a1_16_VAC_HS-b_3e-1m06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1846.7589476; Eh
	25-Feb-2021	//m06l_molsimps Ni_3a1_16//m06l_molsimps/Ni_3a1_16 OOH//m06l_molsimps/Ni_3a1_16/OOH LS Ni_3a1_16_OOH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1997.6976125; Eh
	25-Feb-2021	//m06l_molsimps Ni_3a1_19//m06l_molsimps/Ni_3a1_19 OOH//m06l_molsimps/Ni_3a1_19/OOH LS Ni_3a1_19_OOH_LSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1839.4008091; Eh
	25-Feb-2021	//m06l_molsimps Ni_3a1_19//m06l_molsimps/Ni_3a1_19 VAC//m06l_molsimps/Ni_3a1_19/VAC HS Ni_3a1_19_VAC_HSm06l	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UM06L	6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN	-1688.4688686; Eh

Results 2271-2280 of 8124 (Search time: 0.005 seconds).