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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-16-t2-h2o/9a-cbujohnphos-16-t2-h2o-orcasp 9a-cbujohnphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2029.91041196; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-10-ts-c3-c4/3i-pad3-10-ts-c3-c4-orcasp 3i-pad3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2170.97409159; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn01-rxt/3t-tbujohnphos-6cn01-rxt-orcasp 3t_tbujohnphos_6cn01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.05082706; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-08-c3-boh3/3o-davephos-08-c3-boh3-orcasp 3o-davephos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2320.25656897; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-15-t2/9b-cptjohnphos-15-t2-orcasp 9b-cptjohnphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.06905747; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-13-t1/3n-cymephos-13-t1-orcasp 3n-cymephos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.59537498; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-22-c5/3r-xphos-22-c5-orcasp 3r-xphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.29220099; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-05-c2/9a-cbujohnphos-05-c2-opt 9a-cbujohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.78388549; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-09-int3/unlig-pdoh2-09-int3-opt unlig-pdoh2-09-int3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.32601365; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-19-t3/3b-potol3-19-t3-opt 3b-potol3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1816.89577140; Eh |
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