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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //gas_molsimps Ni_3a1_16//gas_molsimps/Ni_3a1_16 VAC//gas_molsimps/Ni_3a1_16/VAC HS//gas_molsimps/Ni_3a1_16/VAC/HS back Ni_3a1_16_VAC_HS-b_3e-1gas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1846.8804653; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_3a1_10//gas_molsimps/Ni_3a1_10 OOH//gas_molsimps/Ni_3a1_10/OOH LS Ni_3a1_10_OOH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1884.4337206; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_32a_34//gas_molsimps/Ni_32a_34 VAC//gas_molsimps/Ni_32a_34/VAC HS Ni_32a_34_VAC_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1380.054132; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_28//gas_molsimps/Ni_31a_28 OOH//gas_molsimps/Ni_31a_28/OOH LS Ni_31a_28_OOH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1748.4895723; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_24//gas_molsimps/Ni_31a_24 OH//gas_molsimps/Ni_31a_24/OH LS Ni_31a_24_OH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1424.9718025; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_13//gas_molsimps/Ni_31a_13 OOH//gas_molsimps/Ni_31a_13/OOH LS Ni_31a_13_OOH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -2029.8065418; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_oct_desorbed_5_//gas_molsimps/Mn_oct_desorbed_5_ OOH//gas_molsimps/Mn_oct_desorbed_5_/OOH HS Mn_oct_desorbed_5_OOH_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1776.6396193; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_3a1_28//gas_molsimps/Mn_3a1_28 OH//gas_molsimps/Mn_3a1_28/OH HS Mn_3a1_28_OH_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1608.0528972; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_3a1_26//gas_molsimps/Mn_3a1_26 OH//gas_molsimps/Mn_3a1_26/OH HS Mn_3a1_26_OH_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1624.0527129; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_32a_35//gas_molsimps/Mn_32a_35 OH//gas_molsimps/Mn_32a_35/OH HS Mn_32a_35_OH_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1331.5939524; Eh |
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