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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 Mn_3a1_28//gas_molsimps/Mn_3a1_28 OOH//gas_molsimps/Mn_3a1_28/OOH HS Mn_3a1_28_OOH_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 | -1683.1881908; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_3a1_26//gas_molsimps/Mn_3a1_26 OOH//gas_molsimps/Mn_3a1_26/OOH HS Mn_3a1_26_OOH_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 | -1699.1853352; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_3a1_20//gas_molsimps/Mn_3a1_20 VAC//gas_molsimps/Mn_3a1_20/VAC HS Mn_3a1_20_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 | -1607.1914993; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_5_//gas_molsimps/Mn_31a_5_ OOH//gas_molsimps/Mn_31a_5_/OOH HS Mn_31a_5_OOH_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 | -1647.3464854; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_25//gas_molsimps/Mn_31a_25 VAC//gas_molsimps/Mn_31a_25/VAC HS Mn_31a_25_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 | -1564.2161854; Eh | |||
 | 25-Feb-2021 | //ht_paper_misc h2_h2o_m06l//ht_paper_misc/h2_h2o_m06l H2O m06l-H2O | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) 6-31+G(D) GEN | -76.4338163730; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 OH//gas_molsimps/Ru_31a_22/OH LS Ru_31a_22_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 | -1656.9573458; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_1_//gas_molsimps/Ru_31a_1_ OOH//gas_molsimps/Ru_31a_1_/OOH LS Ru_31a_1_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 | -1822.990846; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_18//gas_molsimps/Ru_31a_18 VAC//gas_molsimps/Ru_31a_18/VAC LS Ru_31a_18_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 | -1464.1661216; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_15//gas_molsimps/Ru_31a_15 OOH//gas_molsimps/Ru_31a_15/OOH LS Ru_31a_15_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 | -1784.8120185; Eh |
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