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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-07-ts-c2-c3/3q-ruphos-07-ts-c2-c3-opt 3q-ruphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.68076657; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-24-t5/3o-davephos-24-t5-opt 3o-davephos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.75255668; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-15-t2/3o-davephos-15-t2-opt 3o-davephos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.46824416; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-17-ts-t2-t3/3g-ptbu2cy-17-ts-t2-t3-orcasp 3g-ptbu2cy-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.51992813; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pd2oac4/base-reactants-pd2oac4-orcasp base-reactants-pd2oac4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1166.70258183; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee02-ts-ecrxt-ec1/3e-pcy3-6omee02-ts-ecrxt-ec1-opt 3e_pcy3_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.21778065; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne18-ts-et2-et3/3m-cyjohnphos-6cne18-ts-et2-et3-opt 3m_cyjohnphos_6cne18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.30227037; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome10-ts-c3-c4/3h-ptbu3-6ome10-ts-c3-c4-opt 3h_ptbu3_6ome10_ts_c3_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.41535438; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-08-c3-boh3/3k-phjohnphos-08-c3-boh3-opt 3k-phjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.89756128; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-14-ts-int5c-int6c/unlig-pdoh2-14-ts-int5c-int6c-orcasp unlig-pdoh2-14-ts-int5c-int6c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.43653563; Eh |
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