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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3h-ruphos/3h-ruphos-03-c1 3h-ruphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.57324235; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-61-ts-t3rh-t3ob 3p-me4tbuxphos-61-ts-t3rh-t3ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.19594642; Eh | |||
 | 7-Aug-2024 | /2f-pcpt3/2f-pcpt3-44-ts-t3-p1 2f-pcpt3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2520.04347677; Eh | |||
 | 7-Aug-2024 | /3j-brettphos/3j-brettphos-36-ts-rxt-yb 3j-brettphos-36-ts-rxt-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2770.76737913; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-39-t2-lig 9h-pme3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1761.40699657; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-59-ts-t2-t3rh 3p-me4tbuxphos-59-ts-t2-t3rh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.26857074; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-07-ts-int2-int3 unlig-pdoh2-07-ts-int2-int3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.69321686; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-43-t3-lig 9b-cptjohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3049.30340703; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-40-ts-t2-p1 9h-pme3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1759.91249130; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-08-c3-boh3 2e-pipr3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.88472582; Eh |
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