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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2021 | /DFT/HS/ECLIPSED Cr(7-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91989135; Eh | |||
 | 18-May-2021 | /DFT/HS/ECLIPSED Cr(1-Me_ind)2_EC_hs | Navarro, Laia | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh | DEF2TZVP | -1817.91817442; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_23//gas_molsimps/Ru_31a_23 VAC//gas_molsimps/Ru_31a_23/VAC LS Ru_31a_23_VAC_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 | -1427.4499018; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 VAC//gas_molsimps/Ru_31a_22/VAC LS Ru_31a_22_VAC_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 | -1581.1158923; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 OH//gas_molsimps/Ru_31a_20/OH LS Ru_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 | -1672.9544153; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_18//gas_molsimps/Ru_31a_18 OOH//gas_molsimps/Ru_31a_18/OOH LS Ru_31a_18_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 | -1615.1511316; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 OOH//gas_molsimps/Ru_31a_17/OOH LS Ru_31a_17_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 | -1768.8113979; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_16//gas_molsimps/Ru_31a_16 OH//gas_molsimps/Ru_31a_16/OH LS Ru_31a_16_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 | -1847.3307538; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_14//gas_molsimps/Ru_31a_14 OOH//gas_molsimps/Ru_31a_14/OOH LS Ru_31a_14_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 | -1938.4735358; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_11//gas_molsimps/Ru_31a_11 OH//gas_molsimps/Ru_31a_11/OH LS Ru_31a_11_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 | -1580.287921; Eh |
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