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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_31a_28//gas_molsimps/Ni_31a_28 VAC//gas_molsimps/Ni_31a_28/VAC HS Ni_31a_28_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 | -1597.5562341; 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_20//gas_molsimps/Ni_31a_20 OH//gas_molsimps/Ni_31a_20/OH LS Ni_31a_20_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 | -1748.2906453; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_19//gas_molsimps/Ni_31a_19 VAC//gas_molsimps/Ni_31a_19/VAC HS Ni_31a_19_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 | -1688.5270942; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_19//gas_molsimps/Ni_31a_19 OOH//gas_molsimps/Ni_31a_19/OOH LS Ni_31a_19_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 | -1839.4495407; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_13//gas_molsimps/Ni_31a_13 OH//gas_molsimps/Ni_31a_13/OH LS Ni_31a_13_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 | -1954.6534256; 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_oct_desorbed_5_//gas_molsimps/Mn_oct_desorbed_5_ OH//gas_molsimps/Mn_oct_desorbed_5_/OH HS Mn_oct_desorbed_5_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 | -1701.4966082; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_oct_desorbed_3_//gas_molsimps/Mn_oct_desorbed_3_ OOH//gas_molsimps/Mn_oct_desorbed_3_/OOH HS Mn_oct_desorbed_3_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 | -1792.6429198; Eh |
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