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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 Cr_3a1_9_//gas_molsimps/Cr_3a1_9_ OOH//gas_molsimps/Cr_3a1_9_/OOH HS Cr_3a1_9_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 | -1663.9105426; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_8_//gas_molsimps/Cr_3a1_8_ OOH//gas_molsimps/Cr_3a1_8_/OOH HS Cr_3a1_8_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 | -1817.570546; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_29//gas_molsimps/Cr_3a1_29 OOH//gas_molsimps/Cr_3a1_29/OOH HS Cr_3a1_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 | -1511.9558302; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_26//gas_molsimps/Cr_3a1_26 OOH//gas_molsimps/Cr_3a1_26/OOH HS Cr_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 | -1681.6115174; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_25//gas_molsimps/Cr_3a1_25 OOH//gas_molsimps/Cr_3a1_25/OOH HS Cr_3a1_25_OOH_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 | -1697.6218051; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_23//gas_molsimps/Cr_3a1_23 OOH//gas_molsimps/Cr_3a1_23/OOH HS Cr_3a1_23_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 | -1570.9070616; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_21//gas_molsimps/Cr_3a1_21 VAC//gas_molsimps/Cr_3a1_21/VAC HS Cr_3a1_21_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 | -1435.9041752; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_19//gas_molsimps/Cr_3a1_19 VAC//gas_molsimps/Cr_3a1_19/VAC HS Cr_3a1_19_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 | -1605.5716469; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_10//gas_molsimps/Cr_3a1_10 VAC//gas_molsimps/Cr_3a1_10/VAC HS Cr_3a1_10_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 | -1650.5295746; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_32a_31//gas_molsimps/Cr_32a_31 OH//gas_molsimps/Cr_32a_31/OH HS Cr_32a_31_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 | -1431.8439541; Eh |
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