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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3i-pad3/3i-pad3-20-ts-t3-t4/3i-pad3-20-ts-t3-t4-orcasp 3i-pad3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2170.98585342; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome13-t1/3m-cyjohnphos-6ome13-t1-orcasp 3m_cyjohnphos_6ome13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.64508421; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-91-hc2/3h-ptbu3-91-hc2-orcasp 3h-ptbu3-91-hc2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.48372710; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-17-ts-int6c-int7c/unlig-pdoh2-17-ts-int6c-int7c-opt unlig-pdoh2-17-ts-int6c-int7c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.39621132; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome14-ts-t1-t2/3m-cyjohnphos-6ome14-ts-t1-t2-opt 3m_cyjohnphos_6ome14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.04336006; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-13-int5c/unlig-pdoh2-13-int5c-opt unlig-pdoh2-13-int5c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.08779543; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-00-lpdoh2/3g-ptbu2cy-00-lpdoh2-opt 3g-ptbu2cy-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2340.60940657; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-11-c4/3p-sphos-11-c4-opt 3p-sphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2165.64275799; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-72-t4-boh3h2o/3w-tbuxphos-72-t4-boh3h2o-orcasp 3w-tbuxphos-72-t4-boh3h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2461.17626414; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-08-c3-boh3/9c-etjohnphos-08-c3-boh3-orcasp 9c-etjohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1875.66986431; Eh |
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