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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-29-ts-xa-t3 3n-tbuxphos-29-ts-xa-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2132.94912614; Eh | |||
 | 6-Aug-2024 | /3i-xphos/3i-xphos-18-t3-boh3 3i-xphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.28706672; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-42-p1 9e-pcbu3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2205.91761095; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-84-lig 3g-sphos-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1499.74414750; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-02-ts-rxt-c1 9h-pme3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.77814768; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-82-ts-hc4-lpd0 2g-pcy3-82-ts-hc4-lpd0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1942.53743663; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-04-ts-c1-c2 9c-etjohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.24487632; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-42-p1 2e-pipr3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.16399518; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-15-t2 3n-tbuxphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.29175540; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-14-ts-t1-t2 9h-pme3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.51102881; Eh |
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