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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3g-ptbu2cy/3g-ptbu2cy-14-ts-t1-t2/3g-ptbu2cy-14-ts-t1-t2-orcasp 3g-ptbu2cy-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1729.25299408; Eh
26-Jan-2025
/3d-pcpt3/3d-pcpt3-17-ts-t2-t3/3d-pcpt3-17-ts-t2-t3-orcasp 3d-pcpt3-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1842.34467647; Eh
26-Jan-2025
/3r-xphos/3r-xphos-35-ts-ya-c1/3r-xphos-35-ts-ya-c1-orcasp 3r-xphos-35-ts-ya-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2462.97755304; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-73-ts-t4ob-t5ob/3x-tbubrettphos-73-ts-t4ob-t5ob-opt 3x-tbubrettphos-73-ts-t4ob-t5ob-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2539.90507817; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-33-ts-rxt-ya/3aa-adbrettphos-33-ts-rxt-ya-opt 3aa-adbrettphos-33-ts-rxt-ya-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3003.56490225; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-69-t4-boh3/3w-tbuxphos-69-t4-boh3-opt 3w-tbuxphos-69-t4-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2387.61188941; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-17-ts-t2-t3/9a-cbujohnphos-17-ts-t2-t3-orcasp 9a-cbujohnphos-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2029.88782680; Eh
26-Jan-2025
/3u-tbumephos/3u-tbumephos-14-ts-t1-t2/3u-tbumephos-14-ts-t1-t2-orcasp 3u-tbumephos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1995.19270476; Eh
26-Jan-2025
/3h-ptbu3/3h-ptbu3-25-ts-t5-t6/3h-ptbu3-25-ts-t5-t6-orcasp 3h-ptbu3-25-ts-t5-t6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1728.30507089; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-18-t3-boh3/9d-mejohnphos-18-t3-boh3-orcasp 9d-mejohnphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1797.28977694; Eh
Results 5901-5910 of 5927 (Search time: 0.008 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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