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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 Ru_31a_17//gas_molsimps/Ru_31a_17 OH//gas_molsimps/Ru_31a_17/OH LS Ru_31a_17_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 | -1693.6709061; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_13//gas_molsimps/Ru_31a_13 OH//gas_molsimps/Ru_31a_13/OH LS Ru_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 | -1879.3314357; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_12//gas_molsimps/Ru_31a_12 OH//gas_molsimps/Ru_31a_12/OH LS Ru_31a_12_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 | -1426.629017; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_11//gas_molsimps/Ru_31a_11 OOH//gas_molsimps/Ru_31a_11/OOH LS Ru_31a_11_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 | -1655.4299858; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_oct_desorbed_5_//gas_molsimps/Ni_oct_desorbed_5_ OH//gas_molsimps/Ni_oct_desorbed_5_/OH LS Ni_oct_desorbed_5_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 | -1766.7827713; Eh | |||
 | 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 |
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