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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2021 | Cr_31a_5_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1554.85520697; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_17//m06l_molsimps/Ni_3a1_17 VAC//m06l_molsimps/Ni_3a1_17/VAC HS Ni_3a1_17_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1693.1280953; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_17//m06l_molsimps/Ni_3a1_17 OH//m06l_molsimps/Ni_3a1_17/OH LS Ni_3a1_17_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1768.9188068; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_20//m06l_molsimps/Ru_31a_20 OOH//m06l_molsimps/Ru_31a_20/OOH LS Ru_31a_20_OOH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1747.9799945; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_20//m06l_molsimps/Ru_31a_20 VAC//m06l_molsimps/Ru_31a_20/VAC LS Ru_31a_20_VAC_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1597.0238555; Eh | |||
 | 28-Aug-2021 | Cr_31a_3_oxo_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1570.20613348; Eh | |||
 | 28-Aug-2021 | Cr_31a_5_oh4_HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1554.62932311; Eh | |||
 | 28-Aug-2021 | Cr_31a_28_oh4_HSbb-b_3e-1 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1590.33015543; Eh | |||
 | 28-Aug-2021 | Cr_31a_28_OH_HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1590.53959088; Eh | |||
 | 28-Aug-2021 | Cr_31a_24_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1342.20697327; Eh |
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