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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 Fe_3a1_19//gas_molsimps/Fe_3a1_19 OH//gas_molsimps/Fe_3a1_19/OH HS Fe_3a1_19_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 | -1718.4940488; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_32a_34//gas_molsimps/Fe_32a_34 OH//gas_molsimps/Fe_32a_34/OH LS Fe_32a_34_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 | -1410.0445249; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_4_//gas_molsimps/Fe_31a_4_ OOH//gas_molsimps/Fe_31a_4_/OOH LS Fe_31a_4_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 | -1820.5094901; 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 VAC//gas_molsimps/Fe_31a_26/VAC HS Fe_31a_26_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 | -1567.7149847; 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 VAC//gas_molsimps/Fe_31a_18/VAC HS Fe_31a_18_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 | -1493.7329936; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_17//gas_molsimps/Fe_31a_17 OOH//gas_molsimps/Fe_31a_17/OOH HS Fe_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 | -1798.3461733; Eh |
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