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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3c-pipr3/3c-pipr3-40-ts-t2-p1/3c-pipr3-40-ts-t2-p1-orcasp 3c-pipr3-40-ts-t2-p1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2229.99744145; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-47-oacu-ref/3e-pcy3-47-oacu-ref-orcasp 3e-pcy3-47-oacu-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3255.77806939; Eh
26-Jan-2025
/3f-pcy2tbu/3f-pcy2tbu-08-c3-boh3/3f-pcy2tbu-08-c3-boh3-orcasp 3f-pcy2tbu-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1882.76412764; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-00-lpdoh2/3k-phjohnphos-00-lpdoh2-orcasp 3k-phjohnphos-00-lpdoh2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3086.00448240; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-15-t2/9a-cbujohnphos-15-t2-orcasp 9a-cbujohnphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1953.65473647; Eh
26-Jan-2025
/3n-cymephos/3n-cymephos-21-t4/3n-cymephos-21-t4-orcasp 3n-cymephos-21-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1973.94005488; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-80-ts-t5ob-t6ob-6mps/3x-tbubrettphos-80-ts-t5ob-t6ob-6mps-opt 3x-tbubrettphos-80-ts-t5ob-t6ob-6mps-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2307.35927605; Eh
26-Jan-2025
/3v-tbudavephos/3v-tbudavephos-25-ts-t5-t6/3v-tbudavephos-25-ts-t5-t6-opt 3v-tbudavephos-25-ts-t5-t6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2168.17115515; Eh
26-Jan-2025
/3a-pph3/3a-pph3-40-ts-t2-p1/3a-pph3-40-ts-t2-p1-opt 3a-pph3-40-ts-t2-p1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2909.65405113; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-10-ts-c3-c4/3m-cyjohnphos-10-ts-c3-c4-orcasp 3m-cyjohnphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1934.72366526; Eh
Results 2841-2850 of 5927 (Search time: 0.005 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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