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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_31a_17//gas_molsimps/Mn_31a_17 VAC//gas_molsimps/Mn_31a_17/VAC HS//gas_molsimps/Mn_31a_17/VAC/HS forw Mn_31a_17_VAC_HS-f_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 | -1627.9037672; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_17//gas_molsimps/Mn_31a_17 OOH//gas_molsimps/Mn_31a_17/OOH HS Mn_31a_17_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 | -1778.8442835; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_17//gas_molsimps/Mn_31a_17 OH//gas_molsimps/Mn_31a_17/OH HS Mn_31a_17_OH_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 | -1703.7152081; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_15//gas_molsimps/Mn_31a_15 VAC//gas_molsimps/Mn_31a_15/VAC HS Mn_31a_15_VAC_HSbbgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1643.8990509; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_15//gas_molsimps/Mn_31a_15 OOH//gas_molsimps/Mn_31a_15/OOH HS Mn_31a_15_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 | -1794.8444584; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_15//gas_molsimps/Mn_31a_15 OH//gas_molsimps/Mn_31a_15/OH HS Mn_31a_15_OH_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 | -1719.7193073; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_oct_desorbed_2_ Fe_pbp_2_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 | -1814.8496623; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_oct_desorbed_2_//gas_molsimps/Fe_oct_desorbed_2_ OOH//gas_molsimps/Fe_oct_desorbed_2_/OOH HS Fe_oct_desorbed_2_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 | -1965.7909322; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_oct_desorbed_2_//gas_molsimps/Fe_oct_desorbed_2_ OH//gas_molsimps/Fe_oct_desorbed_2_/OH HS Fe_oct_desorbed_2_OH_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 | -1890.6275716; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_41a_2_//gas_molsimps/Fe_41a_2_ VAC//gas_molsimps/Fe_41a_2_/VAC HS Fe_41a_2_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 | -1513.9263676; Eh |
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