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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 Co_3a1_24//gas_molsimps/Co_3a1_24 OOH//gas_molsimps/Co_3a1_24/OOH LS Co_3a1_24_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 | -1475.9291098; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_1_//gas_molsimps/Co_3a1_1_ OOH//gas_molsimps/Co_3a1_1_/OOH LS Co_3a1_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 | -1874.1477823; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_13//gas_molsimps/Co_3a1_13 OOH//gas_molsimps/Co_3a1_13/OOH LS Co_3a1_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 | -2005.6108343; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_31a_26//gas_molsimps/Co_31a_26 OOH//gas_molsimps/Co_31a_26/OOH LS Co_31a_26_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 | -1740.2922096; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_9_//gas_molsimps/Fe_31a_9_ VAC//gas_molsimps/Fe_31a_9_/VAC HS Fe_31a_9_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 | -1550.0036416; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_29//gas_molsimps/Fe_31a_29 OOH//gas_molsimps/Fe_31a_29/OOH HS Fe_31a_29_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 | -1549.0082982; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_26//gas_molsimps/Fe_31a_26 OH//gas_molsimps/Fe_31a_26/OH HS Fe_31a_26_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 | -1643.5230904; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_23//gas_molsimps/Fe_31a_23 OOH//gas_molsimps/Fe_31a_23/OOH LS Fe_31a_23_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 | -1607.9712812; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_20//gas_molsimps/Fe_31a_20 VAC//gas_molsimps/Fe_31a_20/VAC HS Fe_31a_20_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 | -1626.676146; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_18//gas_molsimps/Fe_31a_18 OOH//gas_molsimps/Fe_31a_18/OOH HS Fe_31a_18_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 | -1644.6853642; Eh |
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