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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_14//gas_molsimps/Ru_31a_14 OH//gas_molsimps/Ru_31a_14/OH LS Ru_31a_14_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 | -1863.3335523; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_13//gas_molsimps/Ru_31a_13 VAC//gas_molsimps/Ru_31a_13/VAC LS Ru_31a_13_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 | -1803.502557; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_13//gas_molsimps/Ru_31a_13 OOH//gas_molsimps/Ru_31a_13/OOH LS Ru_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 | -1954.4674451; 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 VAC//gas_molsimps/Ru_31a_11/VAC LS Ru_31a_11_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 | -1504.4440989; 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 | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_10//gas_molsimps/Ru_31a_10 VAC//gas_molsimps/Ru_31a_10/VAC LS Ru_31a_10_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 | -1658.1032031; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_10//gas_molsimps/Ru_31a_10 OOH//gas_molsimps/Ru_31a_10/OOH LS Ru_31a_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 | -1809.0864045; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_10//gas_molsimps/Ru_31a_10 OH//gas_molsimps/Ru_31a_10/OH LS Ru_31a_10_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 | -1733.9485578; Eh |
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