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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_2_//gas_molsimps/Ni_31a_2_ OOH//gas_molsimps/Ni_31a_2_/OOH LS Ni_31a_2_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 | -1882.3374109; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_28//gas_molsimps/Ni_31a_28 OH//gas_molsimps/Ni_31a_28/OH LS Ni_31a_28_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 | -1673.3378422; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_24//gas_molsimps/Ni_31a_24 VAC//gas_molsimps/Ni_31a_24/VAC HS Ni_31a_24_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 | -1349.1912571; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_24//gas_molsimps/Ni_31a_24 OOH//gas_molsimps/Ni_31a_24/OOH LS Ni_31a_24_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 | -1500.1363511; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_20//gas_molsimps/Ni_31a_20 VAC//gas_molsimps/Ni_31a_20/VAC HS Ni_31a_20_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 | -1672.5187148; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_20//gas_molsimps/Ni_31a_20 OOH//gas_molsimps/Ni_31a_20/OOH LS Ni_31a_20_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 | -1823.4647316; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_19//gas_molsimps/Ni_31a_19 OH//gas_molsimps/Ni_31a_19/OH LS Ni_31a_19_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 | -1764.3000074; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_13//gas_molsimps/Ni_31a_13 VAC//gas_molsimps/Ni_31a_13/VAC HS Ni_31a_13_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 | -1878.8870183; 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_ VAC Mn_pbp_5_VAC_HSbgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1625.6998622; Eh |
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